1,5,6-trimethyl-N-[(3-methylphenyl)methyl]-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 469845
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cc(C)c(n(c1=O)C)C)C(C)C
• InChI: InChI=1S/C20H26N2O2/c1-13(2)22(12-17-9-7-8-14(3)10-17)20(24)18-11-15(4)16(5)21(6)19(18)23/h7-11,13H,12H2,1-6H3
• InChIKey: VBAXDCIVZMTPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-N-[(3-methylphenyl)methyl]-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-1,5,6-trimethyl-N-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N-isopropyl-1,5,6-trimethyl-N-(3-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9249015
• LogD (pH = 7.4): 2.924902
• Log P: 2.924902
• 摩尔折射率: 99.5542 cm^3
• 极化性: 37.239185 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.31
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4