1-ethyl-6-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 581256
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-4-22-15(3)9-10-17(19(22)24)18(23)21-20(11-12-20)13-16-8-6-5-7-14(16)2/h5-10H,4,11-13H2,1-3H3,(H,21,23)
• InChIKey: KRENVKJLZFEUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-[1-(2-methylbenzyl)cyclopropyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7192838
• LogD (pH = 7.4): 2.719284
• Log P: 2.719284
• 摩尔折射率: 97.8125 cm^3
• 极化性: 36.50966 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.62
• LOG S: -3.8
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5