N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 559246
• 分子式: C26H27F3N2O3
• 平均质量: 472.4993896
• 单一同位素质量: 472.19737739
• SMILES: C(c1cc(CC(=O)N(Cc2cc(OC(COC)C)ccc2)Cc2ccncc2)ccc1)(F)(F)F
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)Cc1cccc(c1)C(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C26H27F3N2O3/c1-19(18-33-2)34-24-8-4-6-22(14-24)17-31(16-20-9-11-30-12-10-20)25(32)15-21-5-3-7-23(13-21)26(27,28)29/h3-14,19H,15-18H2,1-2H3
• InChIKey: XINSBZGNHGOQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.462854
• LogD (pH = 7.4): 4.5708346
• Log P: 4.572454
• 摩尔折射率: 123.9487 cm^3
• 极化性: 46.895702 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -6.04
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9