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

• ChemBase编号: 328905
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-21(2,3)20(25)23-12-15-10-13-6-5-7-16(18(13)27-15)17-9-8-14(11-22-17)19(24)26-4/h5-9,11,15H,10,12H2,1-4H3,(H,23,25)
• InChIKey: AZLAVZMPWIXFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5553935
• LogD (pH = 7.4): 3.5555081
• Log P: 3.5555096
• 摩尔折射率: 101.2296 cm^3
• 极化性: 40.688435 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.81
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5