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

• ChemBase编号: 214575
• 分子式: C28H26N2O5
• 平均质量: 470.51644
• 单一同位素质量: 470.18417194
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCc2ncccc2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C28H26N2O5/c1-28(2)12-11-20-22(35-28)15-23(33-17-24(31)30-16-19-10-6-7-13-29-19)26-21(14-25(32)34-27(20)26)18-8-4-3-5-9-18/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,30,31)
• InChIKey: YXKXQQJBMDOVFU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270485
• PubChem CID: 4967858

理论计算性质

• Acid pKa: 12.834871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5478327
• LogD (pH = 7.4): 3.565581
• Log P: 3.5658138
• 摩尔折射率: 139.7323 cm^3
• 极化性: 50.466366 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