5-methoxy-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 578970
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C20H23N3O2/c1-13-6-5-9-21-17(13)10-14(2)22-20(24)19-12-15-11-16(25-4)7-8-18(15)23(19)3/h5-9,11-12,14H,10H2,1-4H3,(H,22,24)
• InChIKey: WLVVOOMFPSKNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.074759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7583294
• LogD (pH = 7.4): 2.8856962
• Log P: 2.8876119
• 摩尔折射率: 98.4499 cm^3
• 极化性: 38.642784 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.12
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5