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

• ChemBase编号: 741116
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCCN1CCOCC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-4-7-18(15-19)20(17-5-2-1-3-6-17)16-21(25)23-9-10-24-11-13-26-14-12-24/h1-8,15,20H,9-14,16H2,(H,23,25)
• InChIKey: QUSHGVHDTPMPIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.297308
• 摩尔折射率: 105.2275 cm^3
• 极化性: 41.051876 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
• Acid pKa: 15.176418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.502219
• LogD (pH = 7.4): 3.2695272

Provided by Chembridge

• Log P: 3.77
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1