N-[6-(2H-1,3-benzodioxol-5-yloxy)pyridin-3-yl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 225726
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(Nc1cnc(Oc2cc3c(OCO3)cc2)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)Nc1ccc(nc1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c1-20(2)10-13(7-8-26-20)19(23)22-14-3-6-18(21-11-14)27-15-4-5-16-17(9-15)25-12-24-16/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,22,23)
• InChIKey: OUALUYPICNLZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(2H-1,3-benzodioxol-5-yloxy)pyridin-3-yl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[6-(2H-1,3-benzodioxol-5-yloxy)pyridin-3-yl]-2,2-dimethyloxane-4-carboxamide

登记号

• PubChem SID: 164281636
• PubChem CID: 71753502

理论计算性质

• Acid pKa: 12.886653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8294039
• LogD (pH = 7.4): 2.829418
• Log P: 2.8294194
• 摩尔折射率: 98.893 cm^3
• 极化性: 38.149937 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 4
• 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