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

• ChemBase编号: 368165
• 分子式: C26H28FN3O4S
• 平均质量: 497.5816232
• 单一同位素质量: 497.17845561
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1cc(ccc1C)F
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1cc(F)ccc1C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C26H28FN3O4S/c1-19-8-11-21(27)16-25(19)35(32,33)30(24-7-3-5-15-29-26(24)31)17-20-9-12-23(13-10-20)34-18-22-6-2-4-14-28-22/h2,4,6,8-14,16,24H,3,5,7,15,17-18H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: NPDYZBTXWKRLQW-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 5-fluoro-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzenesulfonamide
• 别名: 5-fluoro-2-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.961425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7869911
• LogD (pH = 7.4): 3.7947645
• Log P: 3.7948656
• 摩尔折射率: 130.967 cm^3
• 极化性: 51.22462 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.68
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7