1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 738196
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: s1c(nnc1c1ccccc1)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H19N5O2S/c26-17-7-4-12-25(17)16-10-8-14(9-11-16)13-21-19(27)22-20-24-23-18(28-20)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H2,21,22,24,27)
• InChIKey: GYAVDMRWJARGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[4-(2-oxopyrrolidin-1-yl)benzyl]-N'-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.07

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.312794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.638399
• LogD (pH = 7.4): 2.6379015
• Log P: 2.6384056
• 摩尔折射率: 119.8873 cm^3
• 极化性: 40.985336 Å^3
• 极化表面积: 87.22 Å^2