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

• ChemBase编号: 762279
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-23-24-17(27-13)14-5-7-15(8-6-14)21-18(26)22-16(19(2,3)4)11-25-10-9-20-12-25/h5-10,12,16H,11H2,1-4H3,(H2,21,22,26)
• InChIKey: IYRLDRNUZRDCDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.865418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2879128
• LogD (pH = 7.4): 1.7522827
• Log P: 1.8193594
• 摩尔折射率: 114.7153 cm^3
• 极化性: 39.119007 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6