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

• ChemBase编号: 321341
• 分子式: C18H21ClN6O2
• 平均质量: 388.85134
• 单一同位素质量: 388.14145162
• SMILES: n1c(noc1CN(C(=O)Nc1cc(c(n2cncc2)cc1)Cl)CC)C(C)C
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)Cl)n1cncc1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H21ClN6O2/c1-4-24(10-16-22-17(12(2)3)23-27-16)18(26)21-13-5-6-15(14(19)9-13)25-8-7-20-11-25/h5-9,11-12H,4,10H2,1-3H3,(H,21,26)
• InChIKey: XCINCZYYKNPKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.307922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9629784
• LogD (pH = 7.4): 3.4946349
• Log P: 3.5296347
• 摩尔折射率: 115.2744 cm^3
• 极化性: 39.185215 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6