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

• ChemBase编号: 681561
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(sc(c1C)CNC(=O)Nc1ccc(c2nnc(o2)C)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-10(2)17-20-11(3)15(26-17)9-19-18(24)21-14-7-5-13(6-8-14)16-23-22-12(4)25-16/h5-8,10H,9H2,1-4H3,(H2,19,21,24)
• InChIKey: KHXMVCRBXQVCFV-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-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}urea
• IUPAC传统名: 3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.864763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2430468
• LogD (pH = 7.4): 2.24401
• Log P: 2.2440238
• 摩尔折射率: 112.801 cm^3
• 极化性: 38.09505 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: 1.89
• LOG S: -3.52
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5