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2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

ChemBase ID: 323263
Molecular Formular: C16H22N2O4
Molecular Mass: 306.35688
Monoisotopic Mass: 306.15795719
SMILES and InChIs

SMILES:
N1(CC(=O)O)CC(CN(Cc2cc3c(OCC3)cc2)CC1)O
Canonical SMILES:
OC1CN(CCN(C1)CC(=O)O)Cc1ccc2c(c1)CCO2
InChI:
InChI=1S/C16H22N2O4/c19-14-9-17(4-5-18(10-14)11-16(20)21)8-12-1-2-15-13(7-12)3-6-22-15/h1-2,7,14,19H,3-6,8-11H2,(H,20,21)
InChIKey:
XXFLGMLNZABPMD-UHFFFAOYSA-N

Cite this record

CBID:323263 http://www.chembase.cn/molecule-323263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
IUPAC Traditional name
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
Synonyms
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 1.402067  H Acceptors
H Donor LogD (pH = 5.5) -2.304184 
LogD (pH = 7.4) -2.243092  Log P -2.2415998 
Molar Refractivity 82.4707 cm3 Polarizability 32.086517 Å3
Polar Surface Area 73.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.77  LOG S -4.16 
Polar Surface Area 73.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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