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

• ChemBase编号: 630846
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CC1=CCCCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H26N2O4/c1-29-24(28)18-10-11-21(25-14-18)20-9-5-8-17-13-19(30-23(17)20)15-26-22(27)12-16-6-3-2-4-7-16/h5-6,8-11,14,19H,2-4,7,12-13,15H2,1H3,(H,26,27)
• InChIKey: NFMSCYHAWABRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-{[2-(cyclohex-1-en-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• 别名: methyl 6-(2-{[(1-cyclohexen-1-ylacetyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)nicotinate

理论计算性质

JChem

• Acid pKa: 15.336888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6523812
• LogD (pH = 7.4): 3.6524959
• Log P: 3.6524973
• 摩尔折射率: 114.1545 cm^3
• 极化性: 45.245365 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.18
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6