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

• ChemBase编号: 227045
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1ccncc1
• InChI: InChI=1S/C24H26N2O5/c1-15-12-21(28)30-23-17-4-8-24(2,3)31-18(17)13-19(22(15)23)29-14-20(27)26-11-7-16-5-9-25-10-6-16/h5-6,9-10,12-13H,4,7-8,11,14H2,1-3H3,(H,26,27)
• InChIKey: GWPHLTLUDUMBCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282955
• PubChem CID: 71754185

理论计算性质

• Acid pKa: 14.643515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5229042
• LogD (pH = 7.4): 2.637463
• Log P: 2.6391993
• 摩尔折射率: 115.7388 cm^3
• 极化性: 44.57823 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6
• 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