N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 863985
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccn(c1=O)C)CC1CC1
• InChI: InChI=1S/C14H20N2O3/c1-15-7-3-4-12(13(15)17)14(18)16(8-9-19-2)10-11-5-6-11/h3-4,7,11H,5-6,8-10H2,1-2H3
• InChIKey: PUYUXKWAGUTJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2017915
• LogD (pH = 7.4): 0.20179233
• Log P: 0.20179234
• 摩尔折射率: 73.6174 cm^3
• 极化性: 27.706339 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.09
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6