1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 385443
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCCN2C(=O)NCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H23N5O3/c1-12-2-7-15(23)22(12)14-5-3-13(4-6-14)20-16(24)18-8-10-21-11-9-19-17(21)25/h3-6,12H,2,7-11H2,1H3,(H,19,25)(H2,18,20,24)
• InChIKey: OSSKVQMTYPKZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.366799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.18941443
• LogD (pH = 7.4): -0.18941484
• Log P: -0.18941441
• 摩尔折射率: 93.6821 cm^3
• 极化性: 35.057526 Å^3
• 极化表面积: 93.78 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: 0.48
• LOG S: -2.13
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5