N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 781976
• 分子式: C27H30F3N3O5S2
• 平均质量: 597.6694096
• 单一同位素质量: 597.15789774
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(S(=O)(=O)c1ccccc1C(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H30F3N3O5S2/c1-18-24(39-17-32-18)12-14-38-22-11-10-19(15-23(22)37-2)16-33(21-8-5-6-13-31-26(21)34)40(35,36)25-9-4-3-7-20(25)27(28,29)30/h3-4,7,9-11,15,17,21H,5-6,8,12-14,16H2,1-2H3,(H,31,34)/t21-/m0/s1
• InChIKey: UBUCSYHQXPYGRE-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.131766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.205128
• LogD (pH = 7.4): 4.206361
• Log P: 4.2063837
• 摩尔折射率: 145.2748 cm^3
• 极化性: 55.687477 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.76
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8