N-cyclopropyl-6-ethyl-N-(1H-indol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 464927
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O2/c1-2-16-10-15(11-19(24)22-16)20(25)23(17-4-5-17)12-13-3-6-18-14(9-13)7-8-21-18/h3,6-11,17,21H,2,4-5,12H2,1H3,(H,22,24)
• InChIKey: GUCQYWWPKFDXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-ethyl-N-(1H-indol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-(1H-indol-5-ylmethyl)-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-cyclopropyl-6-ethyl-N-(1H-indol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937903
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1057174
• LogD (pH = 7.4): 2.1056085
• Log P: 2.10572
• 摩尔折射率: 98.9135 cm^3
• 极化性: 38.11009 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.95
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5