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

• ChemBase编号: 504332
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCc2noc(c2)CC(C)C)cc1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)10-18-11-16(23-27-18)12-21-20(26)22-15-5-7-17(8-6-15)24-14(3)4-9-19(24)25/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H2,21,22,26)
• InChIKey: IFDLOYFLNJGGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.668849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.470602
• LogD (pH = 7.4): 2.4706028
• Log P: 2.470603
• 摩尔折射率: 104.1431 cm^3
• 极化性: 38.90224 Å^3
• 极化表面积: 87.47 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: 2.31
• LOG S: -3.87
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6