5-hydroxy-1,2-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1H-indole-3-carboxamide

• ChemBase编号: 493448
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C17H23N3O3/c1-12-16(14-11-13(21)3-4-15(14)19(12)2)17(22)18-5-6-20-7-9-23-10-8-20/h3-4,11,21H,5-10H2,1-2H3,(H,18,22)
• InChIKey: BQJJGGFSKZHKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-[2-(morpholin-4-yl)ethyl]indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-(2-morpholin-4-ylethyl)-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26377952
• LogD (pH = 7.4): 1.0344126
• Log P: 1.0661403
• 摩尔折射率: 90.2405 cm^3
• 极化性: 35.033485 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 0.12
• LOG S: -2.35
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4