N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 747765
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)c1ccncc1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1ccncc1)C)C
• InChI: InChI=1S/C18H22N2O2/c1-14(2)13-22-17-7-5-4-6-16(17)12-20(3)18(21)15-8-10-19-11-9-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: ZPTNHQGAGLKOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyridine-4-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8618157
• LogD (pH = 7.4): 2.8646348
• Log P: 2.8646708
• 摩尔折射率: 87.5929 cm^3
• 极化性: 33.578884 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6