1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 647498
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(onc1CC(C)C)C(NC(=O)Nc1c(c(c2c(c1)[nH]cn2)C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Nc1cc2[nH]cnc2c(c1C)C)C)C
• InChI: InChI=1S/C18H24N6O2/c1-9(2)6-15-23-17(26-24-15)12(5)21-18(25)22-13-7-14-16(20-8-19-14)11(4)10(13)3/h7-9,12H,6H2,1-5H3,(H,19,20)(H2,21,22,25)
• InChIKey: IKMWYCOFFHKWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 1-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.632861
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8895478
• LogD (pH = 7.4): 3.6313686
• Log P: 3.6909413
• 摩尔折射率: 100.9378 cm^3
• 极化性: 38.021286 Å^3
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 5