4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 347187
• 分子式: C13H12N2OS2
• 平均质量: 276.37718
• 单一同位素质量: 276.03910501
• SMILES: N1(Cc2c(ncs2)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C1CSc2c(N1Cc1scnc1C)cccc2
• InChI: InChI=1S/C13H12N2OS2/c1-9-12(18-8-14-9)6-15-10-4-2-3-5-11(10)17-7-13(15)16/h2-5,8H,6-7H2,1H3
• InChIKey: QKLNJEAJIWGJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): 1.7400743
• LogD (pH = 7.4): 1.7403071
• Log P: 1.74031
• 摩尔折射率: 74.5809 cm^3
• 极化性: 28.503387 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