3-(3,5-dimethylphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 339034
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: C(=O)(N(CCc1ncccc1)C)CCc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(CCC(=O)N(CCc2ccccn2)C)cc(c1)C
• InChI: InChI=1S/C19H24N2O/c1-15-12-16(2)14-17(13-15)7-8-19(22)21(3)11-9-18-6-4-5-10-20-18/h4-6,10,12-14H,7-9,11H2,1-3H3
• InChIKey: QLQBHEKOOOZHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.504127
• LogD (pH = 7.4): 3.5475159
• Log P: 3.5481005
• 摩尔折射率: 90.2975 cm^3
• 极化性: 34.829365 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: 2.89
• LOG S: -2.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6