3-(4-chlorophenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 326092
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C1(=O)N(CCNC(=O)CC(c2ccc(cc2)Cl)c2ccccc2)CCCO1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C21H23ClN2O3/c22-18-9-7-17(8-10-18)19(16-5-2-1-3-6-16)15-20(25)23-11-13-24-12-4-14-27-21(24)26/h1-3,5-10,19H,4,11-15H2,(H,23,25)
• InChIKey: UKFDNZDLJBNNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(4-chlorophenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.025951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2504287
• LogD (pH = 7.4): 3.2504287
• Log P: 3.2504287
• 摩尔折射率: 104.9442 cm^3
• 极化性: 40.74527 Å^3
• 极化表面积: 58.64 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: 3.3
• LOG S: -4.84
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7