N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 675993
• 分子式: C28H27F3N2O2
• 平均质量: 480.5213896
• 单一同位素质量: 480.20246277
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C28H27F3N2O2/c29-28(30,31)24-14-12-23(13-15-24)27(34)33(19-25-10-4-5-16-32-25)18-22-9-6-11-26(17-22)35-20-21-7-2-1-3-8-21/h1-2,4-6,9-17,21H,3,7-8,18-20H2
• InChIKey: UGAZEIZPQQTHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.038863
• LogD (pH = 7.4): 6.0562954
• Log P: 6.056523
• 摩尔折射率: 130.7744 cm^3
• 极化性: 48.662422 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.54
• LOG S: -8.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8