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

• ChemBase编号: 495665
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C28H27N3O5/c1-35-28(34)20-10-11-24(29-14-20)23-9-5-8-19-12-22(36-27(19)23)15-30-25(32)17-31-16-21(13-26(31)33)18-6-3-2-4-7-18/h2-11,14,21-22H,12-13,15-17H2,1H3,(H,30,32)
• InChIKey: NQRREYJLXAWDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6000297
• LogD (pH = 7.4): 2.6001441
• Log P: 2.6001458
• 摩尔折射率: 132.6893 cm^3
• 极化性: 52.60479 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.53
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7