3-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase编号: 411915
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: [nH]1c(NC(=O)N(CCc2nc(on2)C)C)nnc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc([nH]1)NC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C16H19N7O3/c1-10-17-13(22-26-10)8-9-23(2)16(24)19-15-18-14(20-21-15)11-4-6-12(25-3)7-5-11/h4-7H,8-9H2,1-3H3,(H2,18,19,20,21,24)
• InChIKey: JWSHISQDMTUSHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8584094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2232018
• LogD (pH = 7.4): 1.1154643
• Log P: 1.2249084
• 摩尔折射率: 107.4797 cm^3
• 极化性: 35.300255 Å^3
• 极化表面积: 122.06 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: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 122.06 Å^2
• 可自由旋转的化学键: 6