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

• ChemBase编号: 449693
• 分子式: C25H23F3N2O3
• 平均质量: 456.4569296
• 单一同位素质量: 456.16607727
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C25H23F3N2O3/c1-32-22-9-6-18(14-23(22)33-16-17-10-12-29-13-11-17)15-30(19-7-8-19)24(31)20-4-2-3-5-21(20)25(26,27)28/h2-6,9-14,19H,7-8,15-16H2,1H3
• InChIKey: UDGSAKCNHSLOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.42631
• LogD (pH = 7.4): 4.529054
• Log P: 4.5305824
• 摩尔折射率: 118.1094 cm^3
• 极化性: 44.133278 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7