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

• ChemBase编号: 590415
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1cc(c2nc(sc2)C)ccc1)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-10(2)16-22-23-17(25-16)11(3)19-18(24)21-14-7-5-6-13(8-14)15-9-26-12(4)20-15/h5-11H,1-4H3,(H2,19,21,24)
• InChIKey: PCJDBWWXQNRDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.276996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6299844
• LogD (pH = 7.4): 2.6304438
• Log P: 2.6304502
• 摩尔折射率: 101.9089 cm^3
• 极化性: 38.82477 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5