3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl N,N-diethylcarbamate

• ChemBase编号: 223997
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)N(CC)CC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C23H25NO6/c1-6-24(7-2)23(26)29-16-9-10-17-14(3)21(22(25)30-19(17)13-16)15-8-11-18(27-4)20(12-15)28-5/h8-13H,6-7H2,1-5H3
• InChIKey: ZLTZYMFXVJKLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl N,N-diethylcarbamate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl N,N-diethylcarbamate

登记号

• PubChem SID: 164279907
• PubChem CID: 7198427

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.870183
• LogD (pH = 7.4): 3.870183
• Log P: 3.870183
• 摩尔折射率: 112.3088 cm^3
• 极化性: 43.33325 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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