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

• ChemBase编号: 773837
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(c2nc(no2)C)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc(cc1)c1onc(n1)C)C
• InChI: InChI=1S/C18H23N7O2/c1-11(2)9-15(16-19-10-20-25(16)4)23-18(26)22-14-7-5-13(6-8-14)17-21-12(3)24-27-17/h5-8,10-11,15H,9H2,1-4H3,(H2,22,23,26)
• InChIKey: ZIDCQHFSKJXJJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.800102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9069529
• LogD (pH = 7.4): 2.9069922
• Log P: 2.9069946
• 摩尔折射率: 125.0211 cm^3
• 极化性: 38.170345 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6