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

• ChemBase编号: 524587
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(c2c(cc(NC(=O)N(Cc3nc(on3)CC(C)C)C)cc2)C)C(=O)CCC1
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1ccc(c(c1)C)N1CCCC1=O)C)C
• InChI: InChI=1S/C20H27N5O3/c1-13(2)10-18-22-17(23-28-18)12-24(4)20(27)21-15-7-8-16(14(3)11-15)25-9-5-6-19(25)26/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,21,27)
• InChIKey: LJXOPORVFHVJNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.532424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9574475
• LogD (pH = 7.4): 2.9574473
• Log P: 2.9574475
• 摩尔折射率: 108.2631 cm^3
• 极化性: 39.814182 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.5
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6