3-(4-methoxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 748173
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N(CCNC(=O)CC(c2ccc(cc2)OC)c2ccccc2)CCN1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C21H25N3O3/c1-27-18-9-7-17(8-10-18)19(16-5-3-2-4-6-16)15-20(25)22-11-13-24-14-12-23-21(24)26/h2-10,19H,11-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: VYEJOHSXHXNIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.733287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6995925
• LogD (pH = 7.4): 1.6995924
• Log P: 1.6995925
• 摩尔折射率: 103.687 cm^3
• 极化性: 39.993473 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8