methyl 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase编号: 192058
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: C1(=C(OC2=C(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C1c1cc(OC)c(c(c1)OC)OC)C(=O)CCC2
• InChI: InChI=1S/C20H23NO7/c1-24-13-8-10(9-14(25-2)18(13)26-3)15-16-11(22)6-5-7-12(16)28-19(21)17(15)20(23)27-4/h8-9,15H,5-7,21H2,1-4H3
• InChIKey: CHJNOUGNUNQZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC传统名: methyl 2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate

登记号

• PubChem SID: 164247968
• PubChem CID: 3270025

理论计算性质

• Acid pKa: 19.413395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5522218
• LogD (pH = 7.4): 1.5536293
• Log P: 1.5536473
• 摩尔折射率: 111.1953 cm^3
• 极化性: 38.94335 Å^3
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds