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

• ChemBase编号: 768207
• 分子式: C27H27F3N2O4
• 平均质量: 500.5094896
• 单一同位素质量: 500.19229201
• SMILES: C(=O)(N(Cc1cc(c(OCc2ncccc2)cc1)OC)CC1OCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccn1)CN(C(=O)c1ccccc1C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C27H27F3N2O4/c1-34-25-15-19(11-12-24(25)36-18-20-7-4-5-13-31-20)16-32(17-21-8-6-14-35-21)26(33)22-9-2-3-10-23(22)27(28,29)30/h2-5,7,9-13,15,21H,6,8,14,16-18H2,1H3
• InChIKey: FGUQPPMXRHICTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.557205
• LogD (pH = 7.4): 4.5649786
• Log P: 4.5650787
• 摩尔折射率: 128.6307 cm^3
• 极化性: 48.52744 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -6.04
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8