methyl 6-[2-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

• ChemBase编号: 345246
• 分子式: C25H21F3N2O4
• 平均质量: 470.4404496
• 单一同位素质量: 470.14534182
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H21F3N2O4/c1-33-24(32)17-8-9-21(29-13-17)20-7-3-5-16-12-19(34-23(16)20)14-30-22(31)11-15-4-2-6-18(10-15)25(26,27)28/h2-10,13,19H,11-12,14H2,1H3,(H,30,31)
• InChIKey: BIYSHACUGZMLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-({2-[3-(trifluoromethyl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• 别名: methyl 6-{2-[({[3-(trifluoromethyl)phenyl]acetyl}amino)methyl]-2,3-dihydro-1-benzofuran-7-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 13.801181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.468045
• LogD (pH = 7.4): 4.4681597
• Log P: 4.4681616
• 摩尔折射率: 118.2228 cm^3
• 极化性: 45.75194 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -7.29
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6