N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 772414
• 分子式: C30H31F3N2O5
• 平均质量: 556.5727496
• 单一同位素质量: 556.21850676
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2ccc(cc2)C(F)(F)F)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C30H31F3N2O5/c1-38-25-15-21(16-26(17-25)39-2)19-40-24-12-6-20(7-13-24)18-35(27-5-3-4-14-34-28(27)36)29(37)22-8-10-23(11-9-22)30(31,32)33/h6-13,15-17,27H,3-5,14,18-19H2,1-2H3,(H,34,36)/t27-/m0/s1
• InChIKey: JOVBPVLVVVMRFE-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzamide
• 别名: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.435099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0820584
• LogD (pH = 7.4): 5.0820546
• Log P: 5.0820584
• 摩尔折射率: 144.2091 cm^3
• 极化性: 54.303646 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 5.85
• LOG S: -6.75
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7