1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 697647
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1c(NC(=O)NCc2noc(c2)C)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1noc(c1)C
• InChI: InChI=1S/C14H13N5O2S/c1-9-7-11(18-21-9)8-15-13(20)17-14-16-12(19-22-14)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,15,16,17,19,20)
• InChIKey: SKKHXYWJVUPBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0235462
• LogD (pH = 7.4): 3.022967
• Log P: 3.0235558
• 摩尔折射率: 95.0826 cm^3
• 极化性: 30.948662 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.252166

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4