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

• ChemBase编号: 670216
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(onc1CCOC)CN(C(=O)Nc1ccc(n2c(ncc2)C)cc1)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C18H22N6O3/c1-13-19-9-10-24(13)15-6-4-14(5-7-15)20-18(25)23(2)12-17-21-16(22-27-17)8-11-26-3/h4-7,9-10H,8,11-12H2,1-3H3,(H,20,25)
• InChIKey: QUNPEFAWZKJCDA-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}-3-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea
• IUPAC传统名: 3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-[4-(2-methylimidazol-1-yl)phenyl]urea
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.764847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6018958
• LogD (pH = 7.4): 1.4917458
• Log P: 1.6291078
• 摩尔折射率: 112.1131 cm^3
• 极化性: 37.911556 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.5
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7