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

• ChemBase编号: 194655
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(OC)ccc1)C#N)N)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)C1C(=C(N)Oc2c1c(=O)n(c(c2)C)CCc1ccc(c(c1)OC)OC)C#N
• InChI: InChI=1S/C27H27N3O5/c1-16-12-23-25(24(20(15-28)26(29)35-23)18-6-5-7-19(14-18)32-2)27(31)30(16)11-10-17-8-9-21(33-3)22(13-17)34-4/h5-9,12-14,24H,10-11,29H2,1-4H3
• InChIKey: CMUOYWLFYKWGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

登记号

• PubChem SID: 164250565
• PubChem CID: 3277135

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7964015
• LogD (pH = 7.4): 2.796502
• Log P: 2.7965035
• 摩尔折射率: 144.0395 cm^3
• 极化性: 50.277798 Å^3
• 极化表面积: 107.04 Å^2
• 可自由旋转的化学键: 7
• 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