N-cyclopropyl-N-[(4-ethylphenyl)methyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 476947
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)CC)c(c(c([nH]c1=O)C)C)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1c(=O)[nH]c(c(c1C)C)C)C1CC1
• InChI: InChI=1S/C21H26N2O2/c1-5-16-6-8-17(9-7-16)12-23(18-10-11-18)21(25)19-14(3)13(2)15(4)22-20(19)24/h6-9,18H,5,10-12H2,1-4H3,(H,22,24)
• InChIKey: FXSFGXCKPDTYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethylphenyl)methyl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethylphenyl)methyl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(4-ethylbenzyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.2849455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0813363
• LogD (pH = 7.4): 3.0812874
• Log P: 3.0813375
• 摩尔折射率: 101.5843 cm^3
• 极化性: 38.34983 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: 3.23
• LOG S: -4.43
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5