3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 734615
• 分子式: C11H13N5OS2
• 平均质量: 295.38382
• 单一同位素质量: 295.05615206
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1snnc1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1cnns1
• InChI: InChI=1S/C11H13N5OS2/c1-6-13-10-7(3-2-4-8(10)18-6)14-11(17)15-9-5-12-16-19-9/h5,7H,2-4H2,1H3,(H2,14,15,17)
• InChIKey: JLBSAWSEDTZKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.517591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7143201
• LogD (pH = 7.4): 1.7138753
• Log P: 1.7170444
• 摩尔折射率: 73.8868 cm^3
• 极化性: 27.293354 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.52
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 2