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

• ChemBase编号: 608499
• 分子式: C14H17NO2S
• 平均质量: 263.35528
• 单一同位素质量: 263.09799979
• SMILES: N1(C(=O)CSc2c1cccc2)CCC1COCC1
• Canonical SMILES: O=C1CSc2c(N1CCC1COCC1)cccc2
• InChI: InChI=1S/C14H17NO2S/c16-14-10-18-13-4-2-1-3-12(13)15(14)7-5-11-6-8-17-9-11/h1-4,11H,5-10H2
• InChIKey: TVNJOIZTBDDMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[2-(oxolan-3-yl)ethyl]-2H-1,4-benzothiazin-3-one
• 别名: 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): 1.5150213
• LogD (pH = 7.4): 1.5150213
• Log P: 1.5150213
• 摩尔折射率: 73.6778 cm^3
• 极化性: 28.538479 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: 1.74
• LOG S: -2.61
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3