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

• ChemBase编号: 406786
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCC(=O)N(C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C24H28N2O5/c1-15-11-16-13-17(14-25-21(27)9-10-22(28)26(2)3)31-23(16)20(12-15)18-7-5-6-8-19(18)24(29)30-4/h5-8,11-12,17H,9-10,13-14H2,1-4H3,(H,25,27)
• InChIKey: KWAUQIQPFRDCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[3-(dimethylcarbamoyl)propanamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(2-{[3-(dimethylcarbamoyl)propanamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[2-({[4-(dimethylamino)-4-oxobutanoyl]amino}methyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 15.369017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5664887
• LogD (pH = 7.4): 2.566489
• Log P: 2.566489
• 摩尔折射率: 117.6062 cm^3
• 极化性: 46.39694 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 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: -4.59
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7