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

• ChemBase编号: 481451
• 分子式: C15H19ClN2O2S
• 平均质量: 326.84156
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(5-chloro-1-benzothiophen-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[(5-chloro-1-benzothien-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301829
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3620625
• LogD (pH = 7.4): -0.7242768
• Log P: 1.7221941
• 摩尔折射率: 85.1019 cm^3
• 极化性: 34.87974 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.16
• LOG S: -1.59
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4