3-methyl-1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 634986
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc2[nH]c(=O)cc(c2cc1)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)7-16-22-18(27-23-16)10-24(4)19(26)20-13-5-6-14-12(3)8-17(25)21-15(14)9-13/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,26)(H,21,25)
• InChIKey: OZMVMUVFZPUYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-methyl-1-(4-methyl-2-oxo-1H-quinolin-7-yl)-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.0344715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2511892
• LogD (pH = 7.4): 3.2511883
• Log P: 3.2511892
• 摩尔折射率: 105.8509 cm^3
• 极化性: 37.876842 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5