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

• ChemBase编号: 454618
• 分子式: C22H20N2O4S
• 平均质量: 408.4702
• 单一同位素质量: 408.11437813
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1cscc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1cscc1
• InChI: InChI=1S/C22H20N2O4S/c1-27-22(26)16-5-6-19(23-11-16)18-4-2-3-15-10-17(28-21(15)18)12-24-20(25)9-14-7-8-29-13-14/h2-8,11,13,17H,9-10,12H2,1H3,(H,24,25)
• InChIKey: RDSMTHHCXWLADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3706388
• LogD (pH = 7.4): 3.3707535
• Log P: 3.370755
• 摩尔折射率: 109.3549 cm^3
• 极化性: 43.40873 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: 3.36
• LOG S: -5.72
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6