4-fluoro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide

• ChemBase编号: 557551
• 分子式: C27H30FN3O5S
• 平均质量: 527.6076032
• 单一同位素质量: 527.1890203
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(S(=O)(=O)c1ccc(cc1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H30FN3O5S/c1-35-26-18-20(8-13-25(26)36-17-14-22-6-2-4-15-29-22)19-31(24-7-3-5-16-30-27(24)32)37(33,34)23-11-9-21(28)10-12-23/h2,4,6,8-13,15,18,24H,3,5,7,14,16-17,19H2,1H3,(H,30,32)/t24-/m0/s1
• InChIKey: DOIOTCZFGDWZFZ-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: 4-fluoro-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.815791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.172838
• LogD (pH = 7.4): 3.3577747
• Log P: 3.3607857
• 摩尔折射率: 137.0884 cm^3
• 极化性: 53.766056 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.73
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8