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

• ChemBase编号: 375375
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(CC(=O)NCCN1CCOCC1)(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-6-18(7-9-19)20(17-4-2-1-3-5-17)16-21(25)23-10-11-24-12-14-26-15-13-24/h1-9,20H,10-16H2,(H,23,25)
• InChIKey: UOAUCZFLYIBIGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.502219
• LogD (pH = 7.4): 3.2695272
• Log P: 3.297308
• 摩尔折射率: 105.2275 cm^3
• 极化性: 41.05136 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: 3.77
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7