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

• ChemBase编号: 637824
• 分子式: C15H16N2OS2
• 平均质量: 304.43034
• 单一同位素质量: 304.07040514
• SMILES: N1(Cc2sc(nc2CC)C)C(=O)CSc2c1cccc2
• Canonical SMILES: CCc1nc(sc1CN1C(=O)CSc2c1cccc2)C
• InChI: InChI=1S/C15H16N2OS2/c1-3-11-14(20-10(2)16-11)8-17-12-6-4-5-7-13(12)19-9-15(17)18/h4-7H,3,8-9H2,1-2H3
• InChIKey: IGWDCTVJARKBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(4-ethyl-2-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): 2.5625632
• LogD (pH = 7.4): 2.5638936
• Log P: 2.5639105
• 摩尔折射率: 83.6485 cm^3
• 极化性: 32.098503 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.14
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3