3-(4-chlorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 752634
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(CC(c1ccc(cc1)Cl)c1ccccc1)N(CCN1CCOCC1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C22H27ClN2O2/c1-24(11-12-25-13-15-27-16-14-25)22(26)17-21(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-10,21H,11-17H2,1H3
• InChIKey: GAZUQRLOMNAXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(4-chlorophenyl)-N-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5865722
• LogD (pH = 7.4): 3.4812198
• Log P: 3.5209842
• 摩尔折射率: 110.1242 cm^3
• 极化性: 42.893536 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.16
• LOG S: -3.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7