methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4-(pyridin-3-yl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 209426
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C(=O)OC)N)C)Cc1occc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)Cc1ccco1
• InChI: InChI=1S/C21H19N3O5/c1-12-9-15-17(20(25)24(12)11-14-6-4-8-28-14)16(13-5-3-7-23-10-13)18(19(22)29-15)21(26)27-2/h3-10,16H,11,22H2,1-2H3
• InChIKey: FEGYREORSGJNBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265336
• PubChem CID: 4265372

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9013355
• LogD (pH = 7.4): 0.9769672
• Log P: 0.9780421
• 摩尔折射率: 115.9187 cm^3
• 极化性: 39.651974 Å^3
• 极化表面积: 107.89 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