2-(4-hydroxyphenyl)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 747510
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(Cc2sccc2)CCC1
• Canonical SMILES: Oc1ccc(cc1)C(N1CCCN(CC1)Cc1cccs1)C(=O)O
• InChI: InChI=1S/C18H22N2O3S/c21-15-6-4-14(5-7-15)17(18(22)23)20-9-2-8-19(10-11-20)13-16-3-1-12-24-16/h1,3-7,12,17,21H,2,8-11,13H2,(H,22,23)
• InChIKey: GGCNKBABAHRKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (4-hydroxyphenyl)[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (4-hydroxyphenyl)[4-(2-thienylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6483934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03493552
• LogD (pH = 7.4): 0.10657868
• Log P: 0.10888209
• Molar Refractivity: 94.8295 cm^3
• Polarizability: 36.74723 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -5.02
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5