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

• ChemBase编号: 422415
• 分子式: C18H18FNO3S
• 平均质量: 347.4038232
• 单一同位素质量: 347.09914266
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FNO3S/c19-14-6-8-15(9-7-14)24(22,23)12-11-20-18(21)17-10-5-13-3-1-2-4-16(13)17/h1-4,6-9,17H,5,10-12H2,(H,20,21)
• InChIKey: LYTWMDAMTOHKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.55733
• LogD (pH = 7.4): 2.55733
• Log P: 2.55733
• 摩尔折射率: 89.7104 cm^3
• 极化性: 35.266945 Å^3
• 极化表面积: 63.24 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5