6-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 481451
• Molecular Formular: C15H19ClN2O2S
• Molecular Mass: 326.84156
• Monoisotopic Mass: 326.08557654
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNCC1(O)CNCCOC1
• Canonical SMILES: Clc1ccc2c(c1)c(CNCC1(O)CNCCOC1)cs2
• InChI: InChI=1S/C15H19ClN2O2S/c16-12-1-2-14-13(5-12)11(7-21-14)6-18-9-15(19)8-17-3-4-20-10-15/h1-2,5,7,17-19H,3-4,6,8-10H2
• InChIKey: XAJGKFLFGSAJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-({[(5-chloro-1-benzothien-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301829
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3620625
• LogD (pH = 7.4): -0.7242768
• Log P: 1.7221941
• Molar Refractivity: 85.1019 cm^3
• Polarizability: 34.87974 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.16
• LOG S: -1.59
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4