N-(pyridin-2-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 217313
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H22N2O5/c1-13-10-19(26)28-21-14-7-8-22(2,3)29-15(14)11-16(20(13)21)27-12-18(25)24-17-6-4-5-9-23-17/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,24,25)
• InChIKey: ZZGZTZMKJBUWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(pyridin-2-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164273223
• PubChem CID: 8016688

理论计算性质

• Acid pKa: 11.58042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2250757
• LogD (pH = 7.4): 3.2378964
• Log P: 3.2380908
• 摩尔折射率: 108.2431 cm^3
• 极化性: 40.898117 Å^3
• 极化表面积: 86.75 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