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

• ChemBase编号: 418504
• 分子式: C27H25N3O5
• 平均质量: 471.5045
• 单一同位素质量: 471.17942092
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H25N3O5/c1-34-27(33)19-9-12-23(28-15-19)22-5-2-4-18-14-21(35-25(18)22)16-29-26(32)17-7-10-20(11-8-17)30-13-3-6-24(30)31/h2,4-5,7-12,15,21H,3,6,13-14,16H2,1H3,(H,29,32)
• InChIKey: LHJAOBLIACMUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8278475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9388108
• LogD (pH = 7.4): 2.9389255
• Log P: 2.938927
• 摩尔折射率: 129.0719 cm^3
• 极化性: 50.533768 Å^3
• 极化表面积: 97.83 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: 3.85
• LOG S: -6.62
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6