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

• ChemBase编号: 327474
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H26N2O4/c1-31-26(30)20-13-14-23(27-16-20)22-11-6-10-19-15-21(32-25(19)22)17-28-24(29)12-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-11,13-14,16,21H,5,9,12,15,17H2,1H3,(H,28,29)
• InChIKey: DQWOJRIEYHVYMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4793344
• LogD (pH = 7.4): 4.479449
• Log P: 4.47945
• 摩尔折射率: 121.4511 cm^3
• 极化性: 48.450596 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.64
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8