methyl 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]pyran-3-carboxylate

• ChemBase编号: 209170
• 分子式: C20H21NO8
• 平均质量: 403.38264
• 单一同位素质量: 403.12671664
• SMILES: c12c(OC(=C(C1c1cc(c(c(c1)OC)OC)OC)C(=O)OC)N)cc(oc2=O)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cc(OC)c(c(c1)OC)OC)c(=O)oc(c2)C
• InChI: InChI=1S/C20H21NO8/c1-9-6-11-15(20(23)28-9)14(16(18(21)29-11)19(22)27-5)10-7-12(24-2)17(26-4)13(8-10)25-3/h6-8,14H,21H2,1-5H3
• InChIKey: KWUPQIWKXKUZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H-pyrano[3,2-c]pyran-3-carboxylate
• IUPAC传统名: methyl 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carboxylate

登记号

• PubChem SID: 164265080
• PubChem CID: 4029098

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4422467
• LogD (pH = 7.4): 1.4434502
• Log P: 1.4434656
• 摩尔折射率: 113.6152 cm^3
• 极化性: 39.429142 Å^3
• 极化表面积: 115.54 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