2-{N-[(2-methoxyphenyl)methyl]-1-(2-methyl-1-benzofuran-5-yl)formamido}acetic acid

• ChemBase编号: 587815
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: N(C(=O)c1cc2cc(oc2cc1)C)(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc2c(c1)cc(o2)C)CC(=O)O
• InChI: InChI=1S/C20H19NO5/c1-13-9-16-10-14(7-8-18(16)26-13)20(24)21(12-19(22)23)11-15-5-3-4-6-17(15)25-2/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: MGAWKSCHXKJIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-[(2-methoxyphenyl)methyl]-1-(2-methyl-1-benzofuran-5-yl)formamido}acetic acid
• IUPAC传统名: {N-[(2-methoxyphenyl)methyl]-1-(2-methyl-1-benzofuran-5-yl)formamido}acetic acid
• 别名: N-(2-methoxybenzyl)-N-[(2-methyl-1-benzofuran-5-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 4.052647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2157004
• LogD (pH = 7.4): -0.4533915
• Log P: 2.6747081
• 摩尔折射率: 96.081 cm^3
• 极化性: 37.44871 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.28
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 6