1-methyl-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-indole-3-carboxamide

• ChemBase编号: 428400
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-18(2,13-21-8-10-23-11-9-21)19-17(22)15-12-20(3)16-7-5-4-6-14(15)16/h4-7,12H,8-11,13H2,1-3H3,(H,19,22)
• InChIKey: QJWZJODWRWVPKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.350763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53404516
• LogD (pH = 7.4): 1.766839
• Log P: 1.867296
• 摩尔折射率: 92.1669 cm^3
• 极化性: 36.361366 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 2.7
• LOG S: -2.5
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4