3-[3-(3-chlorophenyl)-N-methyl-3-phenylpropanamido]-N-methylpropanamide

• ChemBase编号: 650119
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1ccccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)CC(c1cccc(c1)Cl)c1ccccc1)C
• InChI: InChI=1S/C20H23ClN2O2/c1-22-19(24)11-12-23(2)20(25)14-18(15-7-4-3-5-8-15)16-9-6-10-17(21)13-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: OTZIJJVDKKONOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-chlorophenyl)-N-methyl-3-phenylpropanamido]-N-methylpropanamide
• IUPAC传统名: 3-[3-(3-chlorophenyl)-N-methyl-3-phenylpropanamido]-N-methylpropanamide
• 别名: N~3~-[3-(3-chlorophenyl)-3-phenylpropanoyl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.463245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8525693
• LogD (pH = 7.4): 2.8525696
• Log P: 2.8525696
• 摩尔折射率: 100.5335 cm^3
• 极化性: 38.928963 Å^3
• 极化表面积: 49.41 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: 2.76
• LOG S: -4.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7