N-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 450465
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: C(c1c(C)cccc1)(CC(=O)NCCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O/c1-16-9-7-8-12-18(16)19(17-10-5-4-6-11-17)15-20(23)21-13-14-22(2)3/h4-12,19H,13-15H2,1-3H3,(H,21,23)
• InChIKey: OBJWABIDZRVCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 16.166224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.53703606
• LogD (pH = 7.4): 2.28553
• Log P: 3.4251852
• 摩尔折射率: 96.3894 cm^3
• 极化性: 37.35634 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.55
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6