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

• ChemBase编号: 824151
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCc2nc(no2)COC)ccc1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C16H19N7O3/c1-10-18-15(22-21-10)11-4-3-5-12(8-11)19-16(24)17-7-6-14-20-13(9-25-2)23-26-14/h3-5,8H,6-7,9H2,1-2H3,(H2,17,19,24)(H,18,21,22)
• InChIKey: KPWVKPXUTDRYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522077
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.47462514
• LogD (pH = 7.4): 0.47572035
• Log P: 0.47602078
• 摩尔折射率: 107.5406 cm^3
• 极化性: 35.307194 Å^3
• 极化表面积: 130.85 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: 3
• Log P: -0.44
• LOG S: -2.73
• 极化表面积: 130.85 Å^2
• 可自由旋转的化学键: 7