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

• ChemBase编号: 210522
• 分子式: C26H24N2O7
• 平均质量: 476.47796
• 单一同位素质量: 476.15835112
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(OC)ccc1)C(=O)OC)N)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)C1C(=C(N)Oc2c1c(=O)n(c(c2)C)Cc1ccc2c(c1)OCO2)C(=O)OC
• InChI: InChI=1S/C26H24N2O7/c1-14-9-20-22(25(29)28(14)12-15-7-8-18-19(10-15)34-13-33-18)21(16-5-4-6-17(11-16)31-2)23(24(27)35-20)26(30)32-3/h4-11,21H,12-13,27H2,1-3H3
• InChIKey: ZCVHNWZVIVWCHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266432
• PubChem CID: 5189484

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5997956
• LogD (pH = 7.4): 2.6010146
• Log P: 2.60103
• 摩尔折射率: 137.9148 cm^3
• 极化性: 48.660667 Å^3
• 极化表面积: 109.55 Å^2
• 可自由旋转的化学键: 6
• 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