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

• ChemBase编号: 327949
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C
• InChI: InChI=1S/C20H21NO4/c1-12-8-14-10-15(11-21-13(2)22)25-19(14)18(9-12)16-6-4-5-7-17(16)20(23)24-3/h4-9,15H,10-11H2,1-3H3,(H,21,22)
• InChIKey: MQSBLVDCVSAYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1012166
• LogD (pH = 7.4): 3.1012166
• Log P: 3.1012166
• 摩尔折射率: 95.0973 cm^3
• 极化性: 37.82327 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.12
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4