3-chloro-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: 654565
• 分子式: C27H29ClFN3O5S
• 平均质量: 562.0526632
• 单一同位素质量: 561.15004794
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(S(=O)(=O)c1ccc(c(c1)Cl)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H29ClFN3O5S/c1-36-26-16-19(8-11-25(26)37-15-12-20-6-2-4-13-30-20)18-32(24-7-3-5-14-31-27(24)33)38(34,35)21-9-10-23(29)22(28)17-21/h2,4,6,8-11,13,16-17,24H,3,5,7,12,14-15,18H2,1H3,(H,31,33)/t24-/m0/s1
• InChIKey: MLFQGTGACCTRAF-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-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: 3-chloro-4-fluoro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: 3-chloro-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: 12.269918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7768826
• LogD (pH = 7.4): 3.9618158
• Log P: 3.9648304
• 摩尔折射率: 141.8932 cm^3
• 极化性: 55.70904 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: 4.46
• LOG S: -5.28
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8