N-[(dimethylcarbamoyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-methylacetamide

• ChemBase编号: 219057
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N(CC(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N2O6/c1-18(2)8-13(22)17-12(21)6-11(7-14(17)26-18)25-10-16(24)20(5)9-15(23)19(3)4/h6-7,21H,8-10H2,1-5H3
• InChIKey: MOJHFGIWMSFXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethylcarbamoyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-methylacetamide
• IUPAC传统名: N-[(dimethylcarbamoyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-methylacetamide

登记号

• PubChem SID: 164274967
• PubChem CID: 16408981

理论计算性质

• Acid pKa: 9.876396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43424648
• LogD (pH = 7.4): 0.43282858
• Log P: 0.4342646
• 摩尔折射率: 93.9658 cm^3
• 极化性: 36.222954 Å^3
• 极化表面积: 96.38 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