2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carbonitrile

• ChemBase编号: 194870
• 分子式: C28H27N3O7
• 平均质量: 517.52988
• 单一同位素质量: 517.18490022
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc2c(c(c1)OC)OCO2)C#N)N)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cc(OC)c3c(c1)OCO3)c(=O)n(c(c2)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H27N3O7/c1-15-9-21-25(28(32)31(15)8-7-16-5-6-19(33-2)20(10-16)34-3)24(18(13-29)27(30)38-21)17-11-22(35-4)26-23(12-17)36-14-37-26/h5-6,9-12,24H,7-8,14,30H2,1-4H3
• InChIKey: RYTMXGPYUOCDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

登记号

• PubChem SID: 164250780
• PubChem CID: 3438002

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.419635
• LogD (pH = 7.4): 2.4197357
• Log P: 2.4197369
• 摩尔折射率: 149.8064 cm^3
• 极化性: 52.787224 Å^3
• 极化表面积: 125.5 Å^2
• 可自由旋转的化学键: 7
• 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