N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 550745
• 分子式: C30H32F3N3O4
• 平均质量: 555.5879896
• 单一同位素质量: 555.23449118
• SMILES: N(C(=O)Cc1cc(C(F)(F)F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN([C@H]1CCCCNC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H32F3N3O4/c1-39-27-18-22(11-12-26(27)40-16-13-24-9-2-4-14-34-24)20-36(25-10-3-5-15-35-29(25)38)28(37)19-21-7-6-8-23(17-21)30(31,32)33/h2,4,6-9,11-12,14,17-18,25H,3,5,10,13,15-16,19-20H2,1H3,(H,35,38)/t25-/m0/s1
• InChIKey: POLYXXRZKJUSKZ-VWLOTQADSA-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]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.551336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1327596
• LogD (pH = 7.4): 4.317695
• Log P: 4.3207073
• 摩尔折射率: 143.8176 cm^3
• 极化性: 54.696404 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.72
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9