N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 426396
• 分子式: C30H33F3N2O5S
• 平均质量: 590.6536296
• 单一同位素质量: 590.20622783
• SMILES: N(C(=O)Cc1cc(C(F)(F)F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)Cc2cccc(c2)C(F)(F)F)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C30H33F3N2O5S/c1-38-25-15-22(16-26(39-2)28(25)40-12-9-20-10-13-41-19-20)18-35(24-8-3-4-11-34-29(24)37)27(36)17-21-6-5-7-23(14-21)30(31,32)33/h5-7,10,13-16,19,24H,3-4,8-9,11-12,17-18H2,1-2H3,(H,34,37)/t24-/m0/s1
• InChIKey: YQAIAEBKRZEOBA-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.498944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1313267
• LogD (pH = 7.4): 5.131324
• Log P: 5.1313267
• 摩尔折射率: 150.1213 cm^3
• 极化性: 56.835144 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.05
• LOG S: -6.31
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9