N-[1-(3-chlorophenyl)cyclopropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 557457
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1(CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1(CC1)c1cccc(c1)Cl)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H16ClN3O3/c16-10-3-1-2-9(8-10)15(6-7-15)19-12(20)5-4-11-13(21)18-14(22)17-11/h1-3,8,11H,4-7H2,(H,19,20)(H2,17,18,21,22)
• InChIKey: ZEYCLMAXBFNUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)cyclopropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[1-(3-chlorophenyl)cyclopropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[1-(3-chlorophenyl)cyclopropyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.632675
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.89994586
• LogD (pH = 7.4): 0.89747244
• Log P: 0.89997756
• 摩尔折射率: 79.5675 cm^3
• 极化性: 31.029987 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5