N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 639722
• 分子式: C24H21F3N2O2
• 平均质量: 426.4309496
• 单一同位素质量: 426.15551258
• SMILES: C(c1cc(CC(=O)NCC2Oc3c(cc(c4ncccc4C)cc3)C2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C24H21F3N2O2/c1-15-4-3-9-28-23(15)17-7-8-21-18(12-17)13-20(31-21)14-29-22(30)11-16-5-2-6-19(10-16)24(25,26)27/h2-10,12,20H,11,13-14H2,1H3,(H,29,30)
• InChIKey: MYTSXUPFSHCYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.963174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.86395
• LogD (pH = 7.4): 4.976447
• Log P: 4.978106
• 摩尔折射率: 111.2387 cm^3
• 极化性: 43.01796 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5