3-(2-chlorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 496727
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: C1(=O)N(CCNC(=O)CC(c2c(Cl)cccc2)c2ccccc2)CCN1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCCN1CCNC1=O
• InChI: InChI=1S/C20H22ClN3O2/c21-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)14-19(25)22-10-12-24-13-11-23-20(24)26/h1-9,17H,10-14H2,(H,22,25)(H,23,26)
• InChIKey: ICEOTACZXWUTPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.370052
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4613085
• LogD (pH = 7.4): 2.461308
• Log P: 2.4613085
• 摩尔折射率: 102.0286 cm^3
• 极化性: 39.347385 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.55
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7