methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 208429
• 分子式: C25H22N2O6
• 平均质量: 446.45198
• 单一同位素质量: 446.14778643
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1ccccc1)C(=O)OC)N)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)n(c(c2)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N2O6/c1-14-10-19-21(24(28)27(14)12-15-8-9-17-18(11-15)32-13-31-17)20(16-6-4-3-5-7-16)22(23(26)33-19)25(29)30-2/h3-11,20H,12-13,26H2,1-2H3
• InChIKey: LIKQGZXEHPKEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carboxylate

登记号

• PubChem SID: 164264339
• PubChem CID: 3892127

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7574668
• LogD (pH = 7.4): 2.7586858
• Log P: 2.7587013
• 摩尔折射率: 131.4516 cm^3
• 极化性: 46.124958 Å^3
• 极化表面积: 100.32 Å^2
• 可自由旋转的化学键: 5
• 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