3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase编号: 519455
• 分子式: C18H17FN2O4S
• 平均质量: 376.4019832
• 单一同位素质量: 376.08930625
• SMILES: S1(=O)(=O)NC(C(=O)N2CC(C2)Oc2c(F)cccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C18H17FN2O4S/c19-14-6-2-3-7-16(14)25-13-10-21(11-13)18(22)15-9-12-5-1-4-8-17(12)26(23,24)20-15/h1-8,13,15,20H,9-11H2
• InChIKey: UGGNTEMLHHCAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC传统名: 3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• 别名: 3-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8481727
• LogD (pH = 7.4): 1.8472848
• Log P: 1.848184
• 摩尔折射率: 92.3375 cm^3
• 极化性: 36.424637 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3