3-chloro-4-fluoro-N-[(4-hydroxyazepan-4-yl)methyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 620939
• 分子式: C16H18ClFN2O2S
• 平均质量: 356.8427232
• 单一同位素质量: 356.07615473
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H18ClFN2O2S/c17-13-12-10(18)3-1-4-11(12)23-14(13)15(21)20-9-16(22)5-2-7-19-8-6-16/h1,3-4,19,22H,2,5-9H2,(H,20,21)
• InChIKey: YPJQOTMQSFOQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[(4-hydroxyazepan-4-yl)methyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[(4-hydroxyazepan-4-yl)methyl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[(4-hydroxy-4-azepanyl)methyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.325187
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.009383
• LogD (pH = 7.4): -0.16041145
• Log P: 2.1975605
• 摩尔折射率: 89.1614 cm^3
• 极化性: 35.277653 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3