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

• ChemBase编号: 512734
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1COCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C1COCC1
• InChI: InChI=1S/C23H25NO5/c1-14-9-16-11-17(12-24-22(25)15-7-8-28-13-15)29-21(16)20(10-14)18-5-3-4-6-19(18)23(26)27-2/h3-6,9-10,15,17H,7-8,11-13H2,1-2H3,(H,24,25)
• InChIKey: DEWFFSOFJYPKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-methyl-2-[(oxolan-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC传统名: methyl 2-{5-methyl-2-[(oxolan-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• 别名: methyl 2-(5-methyl-2-{[(tetrahydro-3-furanylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.211774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2335613
• LogD (pH = 7.4): 3.2335613
• Log P: 3.2335613
• 摩尔折射率: 109.093 cm^3
• 极化性: 43.309555 Å^3
• 极化表面积: 73.86 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: 3.81
• LOG S: -4.58
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5