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

• ChemBase编号: 487544
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CCC1COCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CCC1COCC1
• InChI: InChI=1S/C15H19NO2S/c1-11-2-3-13-14(8-11)19-10-15(17)16(13)6-4-12-5-7-18-9-12/h2-3,8,12H,4-7,9-10H2,1H3
• InChIKey: BWHZCXUFSQTDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[2-(oxolan-3-yl)ethyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[2-(tetrahydrofuran-3-yl)ethyl]-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): 2.0284429
• LogD (pH = 7.4): 2.0284429
• Log P: 2.0284429
• 摩尔折射率: 78.719 cm^3
• 极化性: 30.301895 Å^3
• 极化表面积: 29.54 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: 2.2
• LOG S: -3.1
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3