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

• ChemBase编号: 194752
• 分子式: C27H29N3O7
• 平均质量: 507.53506
• 单一同位素质量: 507.20055028
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(c(c(c1)OC)OC)OC)C(=O)OCC)N)C)Cc1cnccc1
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1cc(OC)c(c(c1)OC)OC)c(=O)n(c(c2)C)Cc1cccnc1
• InChI: InChI=1S/C27H29N3O7/c1-6-36-27(32)23-21(17-11-19(33-3)24(35-5)20(12-17)34-4)22-18(37-25(23)28)10-15(2)30(26(22)31)14-16-8-7-9-29-13-16/h7-13,21H,6,14,28H2,1-5H3
• InChIKey: CMVRZAJBGVLZCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250662
• PubChem CID: 3744296

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7284877
• LogD (pH = 7.4): 1.8005707
• Log P: 1.8015896
• 摩尔折射率: 147.666 cm^3
• 极化性: 52.181435 Å^3
• 极化表面积: 122.44 Å^2
• 可自由旋转的化学键: 9
• 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