methyl 2-amino-6,7-dimethyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 208680
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1ccccc1)C(=O)OC)N)C)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)n(c(c2)C)C
• InChI: InChI=1S/C18H18N2O4/c1-10-9-12-14(17(21)20(10)2)13(11-7-5-4-6-8-11)15(16(19)24-12)18(22)23-3/h4-9,13H,19H2,1-3H3
• InChIKey: COWBQAPHSZVTBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264590
• PubChem CID: 5039501

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4097602
• LogD (pH = 7.4): 1.4109793
• Log P: 1.4109948
• 摩尔折射率: 101.0721 cm^3
• 极化性: 34.059315 Å^3
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 3
• 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