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

• ChemBase编号: 482428
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCCc2nc(sc2)C(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)17-20-15(10-26-17)8-9-19-18(24)21-14-6-4-13(5-7-14)16-23-22-12(3)25-16/h4-7,10-11H,8-9H2,1-3H3,(H2,19,21,24)
• InChIKey: HLTGZWUJVCBDCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.895962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2975137
• LogD (pH = 7.4): 2.2986825
• Log P: 2.298699
• 摩尔折射率: 112.6026 cm^3
• 极化性: 38.176025 Å^3
• 极化表面积: 92.94 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: 1.84
• LOG S: -3.48
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6