N-(2-methoxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 343379
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C20H25NO2/c1-16-9-7-8-12-18(16)19(17-10-5-4-6-11-17)15-20(22)21(2)13-14-23-3/h4-12,19H,13-15H2,1-3H3
• InChIKey: QHFGRKFYKWAUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-(2-methoxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5832412
• LogD (pH = 7.4): 3.5832412
• Log P: 3.5832412
• 摩尔折射率: 94.3105 cm^3
• 极化性: 36.49559 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.19
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6