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

• ChemBase编号: 335876
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1oc(cc1CNC(=O)Nc1c2c(nnc(c2)C)ccc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1cccc2c1cc(C)nn2)C
• InChI: InChI=1S/C18H21N5O2/c1-11(2)7-14-9-13(23-25-14)10-19-18(24)20-16-5-4-6-17-15(16)8-12(3)21-22-17/h4-6,8-9,11H,7,10H2,1-3H3,(H2,19,20,24)
• InChIKey: JHJMWQAPSCGKBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0316062
• LogD (pH = 7.4): 2.0344646
• Log P: 2.0345035
• 摩尔折射率: 97.2262 cm^3
• 极化性: 36.698776 Å^3
• 极化表面积: 92.94 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: 1.79
• LOG S: -3.2
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5