N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2,4-difluoro-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide

• ChemBase编号: 354208
• 分子式: C27H30F2N2O6S2
• 平均质量: 580.6637064
• 单一同位素质量: 580.15133513
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1ccc(cc1F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H30F2N2O6S2/c1-35-23-13-19(14-24(36-2)26(23)37-11-8-18-9-12-38-17-18)16-31(22-5-3-4-10-30-27(22)32)39(33,34)25-7-6-20(28)15-21(25)29/h6-7,9,12-15,17,22H,3-5,8,10-11,16H2,1-2H3,(H,30,32)/t22-/m0/s1
• InChIKey: BGSXJXAVWKPOEK-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2,4-difluoro-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2,4-difluoro-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-2,4-difluoro-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.256156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3141074
• LogD (pH = 7.4): 4.314102
• Log P: 4.3141074
• 摩尔折射率: 143.6085 cm^3
• 极化性: 55.634727 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.4
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8