N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 500913
• 分子式: C26H25F3N2O4
• 平均质量: 486.4829096
• 单一同位素质量: 486.17664195
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccccc1C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C26H25F3N2O4/c1-33-24-13-18(8-9-23(24)35-20-10-12-34-17-20)15-31(16-19-5-4-11-30-14-19)25(32)21-6-2-3-7-22(21)26(27,28)29/h2-9,11,13-14,20H,10,12,15-17H2,1H3
• InChIKey: IRYVILOIEXAWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.893993
• LogD (pH = 7.4): 3.965235
• Log P: 3.9662445
• 摩尔折射率: 124.5083 cm^3
• 极化性: 46.701637 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.62
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7