2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 838980
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3OS/c24-20(13-16-14-21-19-7-2-1-6-18(16)19)23-9-4-8-22(10-11-23)15-17-5-3-12-25-17/h1-3,5-7,12,14,21H,4,8-11,13,15H2
• InChIKey: RAYSXXCMASRCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44347703
• LogD (pH = 7.4): 2.2057054
• Log P: 2.8945994
• 摩尔折射率: 102.4857 cm^3
• 极化性: 40.52407 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4