N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 214437
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO7/c1-14-8-22(28)32-24-16-6-7-25(2,3)33-18(16)10-20(23(14)24)29-12-21(27)26-11-15-4-5-17-19(9-15)31-13-30-17/h4-5,8-10H,6-7,11-13H2,1-3H3,(H,26,27)
• InChIKey: RVYNNDWUTMMVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164270347
• PubChem CID: 4967574

理论计算性质

• Acid pKa: 13.6241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.191444
• LogD (pH = 7.4): 3.1914437
• Log P: 3.191444
• 摩尔折射率: 118.9076 cm^3
• 极化性: 46.12976 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5
• 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