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

• ChemBase编号: 325467
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCc1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C26H26N2O5/c1-31-23-9-4-3-6-17(23)11-13-24(29)28-16-20-14-18-7-5-8-21(25(18)33-20)22-12-10-19(15-27-22)26(30)32-2/h3-10,12,15,20H,11,13-14,16H2,1-2H3,(H,28,29)
• InChIKey: FUVLOBUQRRTZFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8770943
• LogD (pH = 7.4): 3.877209
• Log P: 3.8772104
• 摩尔折射率: 123.3133 cm^3
• 极化性: 49.117413 Å^3
• 极化表面积: 86.75 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: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.13
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7