N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 535116
• 分子式: C29H30F3N3O3
• 平均质量: 525.5620096
• 单一同位素质量: 525.2239265
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccc1C(F)(F)F)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C29H30F3N3O3/c30-29(31,32)25-10-2-1-9-24(25)28(37)35(26-11-3-4-17-34-27(26)36)20-22-12-14-23(15-13-22)38-18-6-8-21-7-5-16-33-19-21/h1-2,5,7,9-10,12-16,19,26H,3-4,6,8,11,17-18,20H2,(H,34,36)/t26-/m0/s1
• InChIKey: HAALBMWWJBTLFJ-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.443927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.633675
• LogD (pH = 7.4): 4.9074907
• Log P: 4.912958
• 摩尔折射率: 138.4818 cm^3
• 极化性: 51.942898 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 5.05
• LOG S: -6.06
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9