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

• ChemBase编号: 772949
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: n1c(NC(=O)NCc2nc3c(s2)CCCC3)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H17N5OS2/c23-16(18-10-14-19-12-8-4-5-9-13(12)24-14)21-17-20-15(22-25-17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,18,20,21,22,23)
• InChIKey: BTLWHNYGAOCQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.250799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4677587
• LogD (pH = 7.4): 4.467585
• Log P: 4.4681807
• 摩尔折射率: 110.545 cm^3
• 极化性: 37.430973 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.0
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4