3-(3-chlorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 344684
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H22ClN3O2/c1-15-12-22(28)26-20(25-15)10-11-24-21(27)14-19(16-6-3-2-4-7-16)17-8-5-9-18(23)13-17/h2-9,12-13,19H,10-11,14H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: YOTOOLDWRRZSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.247034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.128403
• LogD (pH = 7.4): 3.123065
• Log P: 3.1284945
• 摩尔折射率: 111.443 cm^3
• 极化性: 42.371407 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 3.12
• LOG S: -4.75
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 7