N-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide

• ChemBase编号: 616774
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccnc1C)CC(C)C
• InChI: InChI=1S/C19H24N2O2/c1-14(2)12-21(13-16-7-9-17(23-4)10-8-16)19(22)18-6-5-11-20-15(18)3/h5-11,14H,12-13H2,1-4H3
• InChIKey: FOSIDLGGLDBXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
• 别名: N-isobutyl-N-(4-methoxybenzyl)-2-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9516277
• LogD (pH = 7.4): 2.9954505
• Log P: 2.996041
• 摩尔折射率: 92.1844 cm^3
• 极化性: 35.346035 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: 3.57
• LOG S: -4.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6