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

• ChemBase编号: 706679
• 分子式: C9H11N5O2S
• 平均质量: 253.28094
• 单一同位素质量: 253.06334562
• SMILES: c1(sc(nn1)C)NC(=O)NCc1noc(c1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1noc(c1)C
• InChI: InChI=1S/C9H11N5O2S/c1-5-3-7(14-16-5)4-10-8(15)11-9-13-12-6(2)17-9/h3H,4H2,1-2H3,(H2,10,11,13,15)
• InChIKey: ALXJRWMZRBIGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.340279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0534906
• LogD (pH = 7.4): 0.053026028
• Log P: 0.053499263
• 摩尔折射率: 64.4217 cm^3
• 极化性: 22.584738 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.42
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3