N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 538281
• 分子式: C19H20FNO4S
• 平均质量: 377.4298032
• 单一同位素质量: 377.10970735
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO4S/c20-16-5-7-17(8-6-16)26(23,24)12-10-21-19(22)15-9-11-25-18-4-2-1-3-14(18)13-15/h1-8,15H,9-13H2,(H,21,22)
• InChIKey: QUUAQTNGZOKLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.306449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.320999
• LogD (pH = 7.4): 2.320999
• Log P: 2.320999
• 摩尔折射率: 95.804 cm^3
• 极化性: 37.81199 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5