2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-fluorobenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 594359
• 分子式: C19H20FNO3S
• 平均质量: 361.4304032
• 单一同位素质量: 361.11479273
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3S/c20-16-7-9-17(10-8-16)25(23,24)12-11-21-19(22)13-15-6-5-14-3-1-2-4-18(14)15/h1-4,7-10,15H,5-6,11-13H2,(H,21,22)
• InChIKey: QOCDCLUFXOYOCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.52391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7459314
• LogD (pH = 7.4): 2.7459314
• Log P: 2.7459314
• 摩尔折射率: 94.2855 cm^3
• 极化性: 37.02931 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 6