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

• ChemBase编号: 860009
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H](NC(=O)C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)[C@@H](NC(=O)C)C
• InChI: InChI=1S/C23H26N2O5/c1-13-9-16-11-17(12-24-22(27)14(2)25-15(3)26)30-21(16)20(10-13)18-7-5-6-8-19(18)23(28)29-4/h5-10,14,17H,11-12H2,1-4H3,(H,24,27)(H,25,26)/t14-,17?/m0/s1
• InChIKey: GWRKPOZYJUBWHD-MBIQTGHCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(2S)-2-acetamidopropanamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(2-{[(2S)-2-acetamidopropanamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-(2-{[(N-acetyl-L-alanyl)amino]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

理论计算性质

JChem

• Acid pKa: 12.632113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5646975
• LogD (pH = 7.4): 2.5646954
• Log P: 2.5646977
• 摩尔折射率: 112.3947 cm^3
• 极化性: 44.556126 Å^3
• 极化表面积: 93.73 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: 2
• Log P: 3.32
• LOG S: -4.06
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6