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

• ChemBase编号: 210020
• 分子式: C24H21N3O6
• 平均质量: 447.44004
• 单一同位素质量: 447.14303541
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C(=O)OC)N)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21N3O6/c1-13-8-18-20(23(28)27(13)11-14-5-6-16-17(9-14)32-12-31-16)19(15-4-3-7-26-10-15)21(22(25)33-18)24(29)30-2/h3-10,19H,11-12,25H2,1-2H3
• InChIKey: AAAKNWZKGIPFED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265930
• PubChem CID: 4672167

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4643223
• LogD (pH = 7.4): 1.5399541
• Log P: 1.541029
• 摩尔折射率: 129.2947 cm^3
• 极化性: 45.25067 Å^3
• 极化表面积: 113.21 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