4-{[3-(difluoromethoxy)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 436519
• 分子式: C11H13F2NO4S
• 平均质量: 293.2870264
• 单一同位素质量: 293.05333534
• SMILES: S1(=O)(=O)N(Cc2cc(OC(F)F)ccc2)CCOC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCOCS1(=O)=O)F
• InChI: InChI=1S/C11H13F2NO4S/c12-11(13)18-10-3-1-2-9(6-10)7-14-4-5-17-8-19(14,15)16/h1-3,6,11H,4-5,7-8H2
• InChIKey: RYVSLRDKEGVXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(difluoromethoxy)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[3-(difluoromethoxy)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[3-(difluoromethoxy)benzyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2960424
• LogD (pH = 7.4): 1.2960424
• Log P: 1.2960424
• 摩尔折射率: 63.3872 cm^3
• 极化性: 25.188238 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.08
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4