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

• ChemBase编号: 473269
• 分子式: C14H17NO2S
• 平均质量: 263.35528
• 单一同位素质量: 263.09799979
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC1CCCO1
• InChI: InChI=1S/C14H17NO2S/c1-10-4-5-12-13(7-10)18-9-14(16)15(12)8-11-3-2-6-17-11/h4-5,7,11H,2-3,6,8-9H2,1H3
• InChIKey: DJDJHYUKPFKLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(oxolan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-(oxolan-2-ylmethyl)-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-(tetrahydrofuran-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): 2.025245
• LogD (pH = 7.4): 2.025245
• Log P: 2.025245
• 摩尔折射率: 73.6802 cm^3
• 极化性: 28.461397 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: 1.97
• LOG S: -2.8
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2