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

• ChemBase编号: 377383
• 分子式: C26H26F3N3O4S
• 平均质量: 533.5625496
• 单一同位素质量: 533.15961199
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C26H26F3N3O4S/c27-26(28,29)20-6-5-8-23(16-20)37(34,35)32(24-9-2-4-15-31-25(24)33)17-19-10-12-22(13-11-19)36-18-21-7-1-3-14-30-21/h1,3,5-8,10-14,16,24H,2,4,9,15,17-18H2,(H,31,33)/t24-/m0/s1
• InChIKey: WZMSSYBVZHFWQV-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.154218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.008716
• LogD (pH = 7.4): 4.016484
• Log P: 4.0165906
• 摩尔折射率: 131.6831 cm^3
• 极化性: 50.851818 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.5
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7