N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 830494
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O2/c1-13-3-7-17(19(24)22(13)2)20(25)23(16-5-6-16)12-14-4-8-18-15(11-14)9-10-21-18/h3-4,7-11,16,21H,5-6,12H2,1-2H3
• InChIKey: MDQBEFXVIRGUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9590629
• Log P: 1.9590629
• 摩尔折射率: 99.3613 cm^3
• 极化性: 38.11009 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9590626

Provided by Chembridge

• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1