methyl 2-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 196963
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N(C)C
• InChI: InChI=1S/C18H21NO6/c1-10-12-6-7-14(24-9-15(20)19(3)4)11(2)17(12)25-18(22)13(10)8-16(21)23-5/h6-7H,8-9H2,1-5H3
• InChIKey: KKIUJVAIEQMVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164252873
• PubChem CID: 907433

理论计算性质

• Acid pKa: 16.648481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2226686
• LogD (pH = 7.4): 1.2226686
• Log P: 1.2226686
• 摩尔折射率: 90.4278 cm^3
• 极化性: 34.90964 Å^3
• 极化表面积: 82.14 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