N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methoxypyridine-2-carboxamide

• ChemBase编号: 530909
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1ncccc1OC)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ncccc1OC
• InChI: InChI=1S/C19H21N3O2/c1-4-15-12(2)14-10-13(7-8-16(14)22-15)11-21-19(23)18-17(24-3)6-5-9-20-18/h5-10,22H,4,11H2,1-3H3,(H,21,23)
• InChIKey: KBACZQRVVFXBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methoxypyridine-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methoxypyridine-2-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-methoxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.778333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1167903
• LogD (pH = 7.4): 3.1168087
• Log P: 3.1168091
• 摩尔折射率: 94.3814 cm^3
• 极化性: 36.797005 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.49
• LOG S: -4.54
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5