N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 740830
• 分子式: C26H26F3NO5
• 平均质量: 489.4835496
• 单一同位素质量: 489.1763076
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1ccc(cc1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C26H26F3NO5/c1-32-23-11-6-18(14-24(23)35-17-22-5-3-13-34-22)15-30(16-21-4-2-12-33-21)25(31)19-7-9-20(10-8-19)26(27,28)29/h3,5-11,13-14,21H,2,4,12,15-17H2,1H3
• InChIKey: UBIJNELDHLVTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.761526
• LogD (pH = 7.4): 4.761526
• Log P: 4.761526
• 摩尔折射率: 123.7007 cm^3
• 极化性: 46.351166 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.14
• LOG S: -5.98
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 8