N-[(4-hydroxyazepan-4-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 556534
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC1(CCNCCC1)O)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H25N3O2/c1-12-13(2)21-16-14(12)5-3-6-15(16)17(22)20-11-18(23)7-4-9-19-10-8-18/h3,5-6,19,21,23H,4,7-11H2,1-2H3,(H,20,22)
• InChIKey: DEYLXFQBIJJQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.235242
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.9528499
• LogD (pH = 7.4): -1.1038858
• Log P: 1.2540945
• 摩尔折射率: 92.2934 cm^3
• 极化性: 36.20682 Å^3
• 极化表面积: 77.15 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: 4
• Log P: 1.35
• LOG S: -2.65
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3