N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide

• ChemBase编号: 838327
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O2/c23-20(17-6-5-15-7-9-21-18(15)12-17)22-13-14-8-10-24-19-4-2-1-3-16(19)11-14/h1-7,9,12,14,21H,8,10-11,13H2,(H,22,23)
• InChIKey: AXSHQLLNNCWSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.734301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3377955
• LogD (pH = 7.4): 3.3377957
• Log P: 3.3377957
• 摩尔折射率: 94.2914 cm^3
• 极化性: 37.138687 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.57
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3