3-(3,5-dimethylphenyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 766166
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: C(=O)(NCc1ncccc1)CCc1cc(cc(c1)C)C
• Canonical SMILES: O=C(NCc1ccccn1)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H20N2O/c1-13-9-14(2)11-15(10-13)6-7-17(20)19-12-16-5-3-4-8-18-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,19,20)
• InChIKey: QJLREALUCPPQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.576244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.069429
• LogD (pH = 7.4): 3.0871801
• Log P: 3.0874116
• 摩尔折射率: 80.7014 cm^3
• 极化性: 31.137148 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.03
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5