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

• ChemBase编号: 649387
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(onc1C)c1ccc(NC(=O)N(Cc2nc(sc2)C(C)C)C)cc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)17-20-15(10-26-17)9-23(4)18(24)21-14-7-5-13(6-8-14)16-19-12(3)22-25-16/h5-8,10-11H,9H2,1-4H3,(H,21,24)
• InChIKey: NGQBVKSRLGCKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.6741 cm^3
• 极化性: 38.174133 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.70335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7499366
• LogD (pH = 7.4): 3.7505257
• Log P: 3.7505352

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.19