N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 672759
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1c[nH]c(=O)cc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C19H21N3O2/c1-4-16-12(3)15-8-11(2)7-14(18(15)22-16)10-21-19(24)13-5-6-17(23)20-9-13/h5-9,22H,4,10H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: UVBVRTGYMUGCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.5880165
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4408073
• LogD (pH = 7.4): 2.4405613
• Log P: 2.440811
• 摩尔折射率: 96.2186 cm^3
• 极化性: 36.76029 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.26
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4