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

• ChemBase编号: 468727
• 分子式: C28H30F3N3O6S
• 平均质量: 593.6145096
• 单一同位素质量: 593.18074136
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(S(=O)(=O)c1ccc(cc1)OC(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H30F3N3O6S/c1-38-26-18-20(8-13-25(26)39-17-14-21-6-2-4-15-32-21)19-34(24-7-3-5-16-33-27(24)35)41(36,37)23-11-9-22(10-12-23)40-28(29,30)31/h2,4,6,8-13,15,18,24H,3,5,7,14,16-17,19H2,1H3,(H,33,35)/t24-/m0/s1
• InChIKey: YTULPKTXRTUNGB-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 12.448831
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.4612474
• LogD (pH = 7.4): 4.6461825
• Log P: 4.649195
• 摩尔折射率: 139.9423 cm^3
• 极化性: 55.910946 Å^3
• 极化表面积: 107.06 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 8
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.51
• 极化表面积: 107.06 Å^2