1-methyl-3-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 496745
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: N1(C(=O)N(CC1=O)C)Cc1n(nc(n1)C)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)n1nc(nc1CN1C(=O)CN(C1=O)C)C
• InChI: InChI=1S/C16H16N6O2S/c1-9-17-14(7-21-15(23)8-20(3)16(21)24)22(19-9)11-4-5-12-13(6-11)25-10(2)18-12/h4-6H,7-8H2,1-3H3
• InChIKey: RPDLNCVAKGLIGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2355129
• LogD (pH = 7.4): 1.2393702
• Log P: 1.2394196
• 摩尔折射率: 92.4507 cm^3
• 极化性: 36.256718 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.16
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3