3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 728019
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1cc(n2cnnc2)ccc1C
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1cc(ccc1C)n1cnnc1
• InChI: InChI=1S/C16H19N7O3/c1-11-3-4-12(23-9-18-19-10-23)7-13(11)20-16(24)17-8-15-21-14(22-26-15)5-6-25-2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,17,20,24)
• InChIKey: GARWOHTVJPKUTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.461726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5437828
• LogD (pH = 7.4): 0.5439162
• Log P: 0.5439183
• 摩尔折射率: 108.0331 cm^3
• 极化性: 35.235542 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: 0.38
• LOG S: -2.13
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7