7-methyl-4-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 640384
• 分子式: C13H12N2OS2
• 平均质量: 276.37718
• 单一同位素质量: 276.03910501
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1ncsc1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1cscn1
• InChI: InChI=1S/C13H12N2OS2/c1-9-2-3-11-12(4-9)18-7-13(16)15(11)5-10-6-17-8-14-10/h2-4,6,8H,5,7H2,1H3
• InChIKey: FRMCCXHITGOBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-(1,3-thiazol-4-ylmethyl)-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-(1,3-thiazol-4-ylmethyl)-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0712528
• LogD (pH = 7.4): 2.0713918
• Log P: 2.0713937
• 摩尔折射率: 74.7243 cm^3
• 极化性: 28.508087 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2