5-methoxy-1-methyl-N-[1-(4-methylpyridin-2-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 612052
• 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(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O2/c1-5-16(17-10-13(2)8-9-21-17)22-20(24)19-12-14-11-15(25-4)6-7-18(14)23(19)3/h6-12,16H,5H2,1-4H3,(H,22,24)
• InChIKey: SBWKVBYJQZDSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(4-methylpyridin-2-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(4-methylpyridin-2-yl)propyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-(4-methyl-2-pyridinyl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.912955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2481976
• LogD (pH = 7.4): 3.324242
• Log P: 3.3253107
• 摩尔折射率: 98.3496 cm^3
• 极化性: 38.639126 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: 2.66
• LOG S: -2.63
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5