1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(2-methyl-1,3-benzothiazol-5-yl)urea

• ChemBase编号: 680270
• 分子式: C15H17N5OS3
• 平均质量: 379.52338
• 单一同位素质量: 379.05952319
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5OS3/c1-9-17-12-8-11(4-5-13(12)23-9)18-14(21)16-6-3-7-22-15-20-19-10(2)24-15/h4-5,8H,3,6-7H2,1-2H3,(H2,16,18,21)
• InChIKey: QRLGJZVTZAYAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(2-methyl-1,3-benzothiazol-5-yl)urea
• IUPAC传统名: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(2-methyl-1,3-benzothiazol-5-yl)urea
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.049153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3317904
• LogD (pH = 7.4): 2.3328435
• Log P: 2.332858
• 摩尔折射率: 101.0135 cm^3
• 极化性: 38.457783 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6