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

• ChemBase编号: 218748
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: O=C(N(CC(=O)N(C)C)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H28N2O6/c1-13-9-19(27)29-21-14-7-8-22(2,3)30-15(14)10-16(20(13)21)28-12-18(26)24(6)11-17(25)23(4)5/h9-10H,7-8,11-12H2,1-6H3
• InChIKey: RYJBGNHWJWPBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274658
• PubChem CID: 16408698

理论计算性质

• Acid pKa: 16.531849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1858062
• LogD (pH = 7.4): 1.1858062
• Log P: 1.1858062
• 摩尔折射率: 111.125 cm^3
• 极化性: 42.659855 Å^3
• 极化表面积: 85.38 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