1-{3-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 780635
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n1(c(ncn1)c1cc(N2C(=O)NCC2)ccc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)n1ncnc1c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H16N6OS/c1-12-23-16-6-5-15(10-17(16)27-12)25-18(21-11-22-25)13-3-2-4-14(9-13)24-8-7-20-19(24)26/h2-6,9-11H,7-8H2,1H3,(H,20,26)
• InChIKey: FHWYGWPERZWCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.5852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4772918
• LogD (pH = 7.4): 2.4809408
• Log P: 2.4809875
• 摩尔折射率: 113.7901 cm^3
• 极化性: 40.963554 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.93
• 极化表面积: 75.94 Å^2