2-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 383429
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(C(=O)NCCc2c(OC)cccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: COc1ccccc1CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C20H26N2O2/c1-15-8-7-10-17(14-15)19(22(2)3)20(23)21-13-12-16-9-5-6-11-18(16)24-4/h5-11,14,19H,12-13H2,1-4H3,(H,21,23)
• InChIKey: RCWKLTRSEKJUTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.542301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.533569
• LogD (pH = 7.4): 3.1085956
• Log P: 3.3902001
• 摩尔折射率: 98.0215 cm^3
• 极化性: 37.999573 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7