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

• ChemBase编号: 680502
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C1(=O)N(CCNC(=O)CC(c2ccc(cc2)F)c2ccccc2)CCN1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C20H22FN3O2/c21-17-8-6-16(7-9-17)18(15-4-2-1-3-5-15)14-19(25)22-10-12-24-13-11-23-20(24)26/h1-9,18H,10-14H2,(H,22,25)(H,23,26)
• InChIKey: JTUMUINJNKJCGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691523
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9999657
• LogD (pH = 7.4): 1.9999654
• Log P: 1.9999657
• 摩尔折射率: 97.4402 cm^3
• 极化性: 37.143005 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: 2.28
• LOG S: -3.74
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7