methyl 6-(2-{[2-(3,4-difluorophenyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase编号: 313484
• 分子式: C24H20F2N2O4
• 平均质量: 438.4234064
• 单一同位素质量: 438.13911357
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H20F2N2O4/c1-31-24(30)16-6-8-21(27-12-16)18-4-2-3-15-11-17(32-23(15)18)13-28-22(29)10-14-5-7-19(25)20(26)9-14/h2-9,12,17H,10-11,13H2,1H3,(H,28,29)
• InChIKey: ANGGVVLEJBTDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{[2-(3,4-difluorophenyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-{[2-(3,4-difluorophenyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• 别名: methyl 6-[2-({[(3,4-difluorophenyl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 13.944848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8756008
• LogD (pH = 7.4): 3.8757153
• Log P: 3.875717
• 摩尔折射率: 112.6819 cm^3
• 极化性: 44.102127 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.49
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6