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

• ChemBase编号: 511327
• 分子式: C18H18FNO4S
• 平均质量: 363.4032232
• 单一同位素质量: 363.09405728
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FNO4S/c19-15-5-7-16(8-6-15)25(22,23)10-9-20-18(21)14-11-13-3-1-2-4-17(13)24-12-14/h1-8,14H,9-12H2,(H,20,21)
• InChIKey: SJDNZAWDZMKTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0323377
• LogD (pH = 7.4): 2.0323377
• Log P: 2.0323377
• 摩尔折射率: 91.049 cm^3
• 极化性: 35.98068 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: 2.07
• LOG S: -3.62
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5