1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 386118
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCCn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCn1cncn1)c1nnc(o1)C
• InChI: InChI=1S/C16H19N7O3/c1-11-21-22-15(26-11)12-4-5-14(25-2)13(8-12)20-16(24)18-6-3-7-23-10-17-9-19-23/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,24)
• InChIKey: JSEBAOKGUNFODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.826085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32453415
• LogD (pH = 7.4): -0.32430738
• Log P: -0.32428882
• 摩尔折射率: 118.4574 cm^3
• 极化性: 35.297306 Å^3
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.6
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7