1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 648948
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1C(=O)NCC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H21ClN4O4/c1-26-14-3-2-12(9-13(14)18)22-10-11(8-15(22)23)16(24)19-4-6-21-7-5-20-17(21)25/h2-3,9,11H,4-8,10H2,1H3,(H,19,24)(H,20,25)
• InChIKey: DQXJTFQSZFNPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.621797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49207154
• LogD (pH = 7.4): -0.49207172
• Log P: -0.4920715
• 摩尔折射率: 94.8997 cm^3
• 极化性: 36.58115 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.4
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6