1-(1-benzothiophen-3-ylmethyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 608337
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: c1(csc2c1cccc2)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C16H21NO2S/c18-12-16(19)6-3-8-17(9-7-16)10-13-11-20-15-5-2-1-4-14(13)15/h1-2,4-5,11,18-19H,3,6-10,12H2
• InChIKey: WPIJZGDEOMNHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-3-ylmethyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(1-benzothiophen-3-ylmethyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(1-benzothien-3-ylmethyl)-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4571813
• LogD (pH = 7.4): -0.013345826
• Log P: 1.8597564
• 摩尔折射率: 82.4916 cm^3
• 极化性: 33.26253 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: 2.76
• LOG S: -2.67
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3