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

• ChemBase编号: 766075
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: n1c(NC(=O)NC2c3nc(sc3CCC2)C)snc1c1ccccc1
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5OS2/c1-10-18-14-12(8-5-9-13(14)24-10)19-16(23)21-17-20-15(22-25-17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,19,20,21,22,23)
• InChIKey: MHAJTXRTTJMKLT-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-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.246168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4139605
• LogD (pH = 7.4): 4.416045
• Log P: 4.4166765
• 摩尔折射率: 110.335 cm^3
• 极化性: 37.430553 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.91
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3