2-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 624406
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cccnc1C)C(C)C
• InChI: InChI=1S/C18H22N2O/c1-13(2)20(12-16-8-5-7-14(3)11-16)18(21)17-9-6-10-19-15(17)4/h5-11,13H,12H2,1-4H3
• InChIKey: RJLBFNWGQDZDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
• 别名: N-isopropyl-2-methyl-N-(3-methylbenzyl)nicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1519146
• LogD (pH = 7.4): 3.1956244
• Log P: 3.1962135
• 摩尔折射率: 86.1856 cm^3
• 极化性: 32.762936 Å^3
• 极化表面积: 33.2 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: 3.53
• LOG S: -4.27
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4