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

• ChemBase编号: 353760
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C(=O)OC
• InChI: InChI=1S/C24H22N2O5/c1-29-18-9-6-15(7-10-18)23(27)26-14-19-12-16-4-3-5-20(22(16)31-19)21-11-8-17(13-25-21)24(28)30-2/h3-11,13,19H,12,14H2,1-2H3,(H,26,27)
• InChIKey: NRWCBZFDWAEMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4523602
• LogD (pH = 7.4): 3.4524748
• Log P: 3.4524763
• 摩尔折射率: 114.6609 cm^3
• 极化性: 45.21577 Å^3
• 极化表面积: 86.75 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: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.78
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 5