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

• ChemBase编号: 193766
• 分子式: C30H34N2O9
• 平均质量: 566.59896
• 单一同位素质量: 566.22643068
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(c(c(c1)OC)OC)OC)C(=O)OC)N)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cc(OC)c(c(c1)OC)OC)c(=O)n(c(c2)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H34N2O9/c1-16-12-21-25(29(33)32(16)11-10-17-8-9-19(35-2)20(13-17)36-3)24(26(28(31)41-21)30(34)40-7)18-14-22(37-4)27(39-6)23(15-18)38-5/h8-9,12-15,24H,10-11,31H2,1-7H3
• InChIKey: OIMUJIIKDJVCFT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249676
• PubChem CID: 3756582

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.6345382
• LogD (pH = 7.4): 2.6357572
• Log P: 2.6357727
• 摩尔折射率: 162.7557 cm^3
• 极化性: 58.133606 Å^3
• 极化表面积: 128.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds