methyl 2-{4-[2-amino-3-cyano-6-(furan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetate

• ChemBase编号: 603082
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: c1(c(cc(nc1N)c1occc1)c1cc(c(OCC(=O)OC)cc1)OC)C#N
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)c1cc(nc(c1C#N)N)c1ccco1
• InChI: InChI=1S/C20H17N3O5/c1-25-18-8-12(5-6-17(18)28-11-19(24)26-2)13-9-15(16-4-3-7-27-16)23-20(22)14(13)10-21/h3-9H,11H2,1-2H3,(H2,22,23)
• InChIKey: KDIBTWUZKKPZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-amino-3-cyano-6-(furan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetate
• IUPAC传统名: methyl 2-{4-[2-amino-3-cyano-6-(furan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetate
• 别名: methyl {4-[2-amino-3-cyano-6-(2-furyl)pyridin-4-yl]-2-methoxyphenoxy}acetate

理论计算性质

JChem

• Acid pKa: 18.96928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.426265
• LogD (pH = 7.4): 2.4262834
• Log P: 2.4262836
• 摩尔折射率: 100.708 cm^3
• 极化性: 40.657627 Å^3
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.54
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 7