1-methyl-N,N-bis(2-methylpropyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 337540
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(n(c1=O)C)C(C)C)CC(C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-12(2)10-20(11-13(3)4)18(22)15-8-9-16(14(5)6)19(7)17(15)21/h8-9,12-14H,10-11H2,1-7H3
• InChIKey: ZHEMRJQGRMYIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N,N-bis(2-methylpropyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N,N-bis(2-methylpropyl)-2-oxopyridine-3-carboxamide
• 别名: N,N-diisobutyl-6-isopropyl-1-methyl-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): 3.0463626
• LogD (pH = 7.4): 3.0463648
• Log P: 3.0463648
• 摩尔折射率: 92.935 cm^3
• 极化性: 35.08663 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.97
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6