2,2-dimethyl-5-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]thiomorpholin-3-one

• ChemBase编号: 656220
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C16H17N5OS2/c1-9-19-11-5-4-10(6-13(11)24-9)21-14(17-8-18-21)12-7-23-16(2,3)15(22)20-12/h4-6,8,12H,7H2,1-3H3,(H,20,22)
• InChIKey: RHMKZFUWOLABID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.971928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0458066
• LogD (pH = 7.4): 2.049318
• Log P: 2.0494676
• 摩尔折射率: 96.0163 cm^3
• 极化性: 38.165043 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2