2,6-difluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 399999
• 分子式: C17H17F2NO4S
• 平均质量: 369.3829864
• 单一同位素质量: 369.08463547
• SMILES: S(=O)(=O)(c1c(F)cccc1F)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNS(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H17F2NO4S/c1-23-15-7-2-4-12-8-11(10-24-16(12)15)9-20-25(21,22)17-13(18)5-3-6-14(17)19/h2-7,11,20H,8-10H2,1H3
• InChIKey: TWHLIPWNYNWLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 2,6-difluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzenesulfonamide
• 别名: 2,6-difluoro-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.307393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7132013
• LogD (pH = 7.4): 2.4266882
• Log P: 2.719145
• 摩尔折射率: 88.4806 cm^3
• 极化性: 34.504063 Å^3
• 极化表面积: 64.63 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: 2.8
• LOG S: -4.28
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4