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

• ChemBase编号: 491810
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C(C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C(C)C
• InChI: InChI=1S/C22H25NO4/c1-13(2)21(24)23-12-16-11-15-9-14(3)10-19(20(15)27-16)17-7-5-6-8-18(17)22(25)26-4/h5-10,13,16H,11-12H2,1-4H3,(H,23,24)
• InChIKey: RPSHPIQCRZPFFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3689165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3447385
• LogD (pH = 7.4): 4.344739
• Log P: 4.344739
• 摩尔折射率: 104.2987 cm^3
• 极化性: 41.510174 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.85
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4