methyl 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 201388
• 分子式: C22H22N2O6
• 平均质量: 410.41988
• 单一同位素质量: 410.14778643
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H22N2O6/c1-27-17-9-8-14-18(19(17)28-2)22(26)30-20(14)24-16(21(25)29-3)10-12-11-23-15-7-5-4-6-13(12)15/h4-9,11,16,20,23-24H,10H2,1-3H3
• InChIKey: FDXOYUWJZCFWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164257298
• PubChem CID: 3264367

理论计算性质

• Acid pKa: 15.650497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1218104
• LogD (pH = 7.4): 3.121812
• Log P: 3.121812
• 摩尔折射率: 108.0794 cm^3
• 极化性: 43.506264 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds