methyl 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 210974
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(c(cc1)OC)OC)C(=O)OC)N)C)CCc1ccccc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(c(c1)OC)OC)c(=O)n(c(c2)C)CCc1ccccc1
• InChI: InChI=1S/C27H28N2O6/c1-16-14-21-23(26(30)29(16)13-12-17-8-6-5-7-9-17)22(24(25(28)35-21)27(31)34-4)18-10-11-19(32-2)20(15-18)33-3/h5-11,14-15,22H,12-13,28H2,1-4H3
• InChIKey: MRRGZXZQJOCTSY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266884
• PubChem CID: 3538303

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.107552
• LogD (pH = 7.4): 3.108771
• Log P: 3.1087866
• 摩尔折射率: 143.3661 cm^3
• 极化性: 50.52756 Å^3
• 极化表面积: 100.32 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

• 分类: Derivatives & analogs of Natural Compounds