methyl 2-(5-methyl-2-{[(3-methylfuran-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 850501
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1c(cco1)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1occc1C
• InChI: InChI=1S/C24H23NO5/c1-14-10-16-12-17(13-25-23(26)21-15(2)8-9-29-21)30-22(16)20(11-14)18-6-4-5-7-19(18)24(27)28-3/h4-11,17H,12-13H2,1-3H3,(H,25,26)
• InChIKey: IBSCCDOCTAJTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[(3-methylfuran-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[(3-methylfuran-2-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-(5-methyl-2-{[(3-methyl-2-furoyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.529059
• LogD (pH = 7.4): 4.529059
• Log P: 4.529059
• 摩尔折射率: 113.1999 cm^3
• 极化性: 43.991673 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.39
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5