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

• ChemBase编号: 703969
• 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)CC1OCCCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC1CCCCO1
• InChI: InChI=1S/C15H19NO2S/c1-11-5-6-13-14(8-11)19-10-15(17)16(13)9-12-4-2-3-7-18-12/h5-6,8,12H,2-4,7,9-10H2,1H3
• InChIKey: WZTLGWOYLRMMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(oxan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-(oxan-2-ylmethyl)-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-(tetrahydro-2H-pyran-2-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): 2.4698136
• LogD (pH = 7.4): 2.4698136
• Log P: 2.4698136
• 摩尔折射率: 78.2812 cm^3
• 极化性: 30.301802 Å^3
• 极化表面积: 29.54 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: 2.54
• LOG S: -3.39
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2