3-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyridine-2-carboxamide

• ChemBase编号: 365214
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: C(=O)(c1ncccc1C)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1ncccc1C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H22N2O/c1-16(2)15-22(14-8-12-18-10-5-4-6-11-18)20(23)19-17(3)9-7-13-21-19/h4-7,9-11,13,16H,14-15H2,1-3H3
• InChIKey: FNJOFNPLDMSMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyridine-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyridine-2-carboxamide
• 别名: N-isobutyl-3-methyl-N-(3-phenylprop-2-yn-1-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.395409
• LogD (pH = 7.4): 4.3954573
• Log P: 4.3954577
• 摩尔折射率: 91.4308 cm^3
• 极化性: 35.427513 Å^3
• 极化表面积: 33.2 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: 3.18
• LOG S: -4.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6