N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 505115
• 分子式: C17H16FNO5S
• 平均质量: 365.3760432
• 单一同位素质量: 365.07332184
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO5S/c18-12-5-7-13(8-6-12)25(21,22)10-9-19-17(20)16-11-23-14-3-1-2-4-15(14)24-16/h1-8,16H,9-11H2,(H,19,20)
• InChIKey: YLBXEKJVQFIZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.739852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.529972
• LogD (pH = 7.4): 1.52997
• Log P: 1.529972
• 摩尔折射率: 87.3766 cm^3
• 极化性: 34.876373 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 5