1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 437192
• 分子式: C16H20ClNO2S
• 平均质量: 325.8535
• 单一同位素质量: 325.09032757
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C16H20ClNO2S/c17-15-12-4-1-2-5-13(12)21-14(15)10-18-8-3-6-16(20,11-19)7-9-18/h1-2,4-5,19-20H,3,6-11H2
• InChIKey: JUGVZOCFBIMIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(3-chloro-1-benzothien-2-yl)methyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19866522
• LogD (pH = 7.4): 1.5659342
• Log P: 2.5962405
• 摩尔折射率: 87.0805 cm^3
• 极化性: 35.149796 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 3.35
• LOG S: -3.43
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3