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

• ChemBase编号: 477107
• 分子式: C25H26FN3O4S
• 平均质量: 483.5550432
• 单一同位素质量: 483.16280555
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C25H26FN3O4S/c26-20-6-5-8-23(16-20)34(31,32)29(24-9-2-4-15-28-25(24)30)17-19-10-12-22(13-11-19)33-18-21-7-1-3-14-27-21/h1,3,5-8,10-14,16,24H,2,4,9,15,17-18H2,(H,28,30)/t24-/m0/s1
• InChIKey: XCDMPMRQAHERPN-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.38
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.68

JChem

• 摩尔折射率: 125.9258 cm^3
• 极化性: 49.46306 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.866889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2735698
• LogD (pH = 7.4): 3.2813427
• Log P: 3.2814443