N,N-dimethyl-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 186784
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(C)C)C)C
• Canonical SMILES: O=C(N(C)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H19NO4/c1-9-10(2)16(19)21-15-11(3)13(7-6-12(9)15)20-8-14(18)17(4)5/h6-7H,8H2,1-5H3
• InChIKey: KMRHLJDGJBQBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164242694
• PubChem CID: 843236

理论计算性质

• Acid pKa: 16.648481
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9524477
• LogD (pH = 7.4): 1.9524477
• Log P: 1.9524477
• 摩尔折射率: 79.3923 cm^3
• 极化性: 30.410582 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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