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

• ChemBase编号: 430449
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)COC)c1c(C(=O)OC)cccc1
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccc1C(=O)OC
• InChI: InChI=1S/C21H23NO5/c1-13-8-14-10-15(11-22-19(23)12-25-2)27-20(14)18(9-13)16-6-4-5-7-17(16)21(24)26-3/h4-9,15H,10-12H2,1-3H3,(H,22,23)
• InChIKey: NNKIIUFPZLSOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9270952
• LogD (pH = 7.4): 2.927095
• Log P: 2.9270952
• 摩尔折射率: 101.5507 cm^3
• 极化性: 40.354935 Å^3
• 极化表面积: 73.86 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: 3.62
• LOG S: -3.95
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5