N-cyclopropyl-1-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 655614
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(C(=O)N(Cc2c3c(ccc2)cccc3)C2CC2)c(=O)n(ccc1)C
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(C1CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c1-22-13-5-10-19(20(22)24)21(25)23(17-11-12-17)14-16-8-4-7-15-6-2-3-9-18(15)16/h2-10,13,17H,11-12,14H2,1H3
• InChIKey: XIIBPTKMPQGLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-N-(naphthalen-1-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-methyl-N-(naphthalen-1-ylmethyl)-2-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-1-methyl-N-(1-naphthylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.43
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.11

JChem

• 摩尔折射率: 98.9059 cm^3
• 极化性: 38.589874 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6477046
• LogD (pH = 7.4): 2.647705
• Log P: 2.647705