3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 522819
• 分子式: C17H18FNO4S
• 平均质量: 351.3925232
• 单一同位素质量: 351.09405728
• SMILES: S(=O)(=O)(c1cc(c(CC2Cc3c(OC2)cc(cc3)OC)cc1)F)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H18FNO4S/c1-22-14-4-2-13-7-11(10-23-17(13)8-14)6-12-3-5-15(9-16(12)18)24(19,20)21/h2-5,8-9,11H,6-7,10H2,1H3,(H2,19,20,21)
• InChIKey: GWEPEBDNLCUJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzenesulfonamide
• 别名: 3-fluoro-4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.638412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8344107
• LogD (pH = 7.4): 2.8322234
• Log P: 2.8344386
• 摩尔折射率: 88.4369 cm^3
• 极化性: 34.59924 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.41
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 4