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

• ChemBase编号: 199851
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(CC)CC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H23NO6/c1-5-23(6-2)22(25)29-15-8-9-16-19(12-15)28-13-17(21(16)24)14-7-10-18(26-3)20(11-14)27-4/h7-13H,5-6H2,1-4H3
• InChIKey: XBICLQVANAWASA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255761
• PubChem CID: 1034279

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4569094
• LogD (pH = 7.4): 3.4569094
• Log P: 3.4569094
• 摩尔折射率: 107.7663 cm^3
• 极化性: 41.410774 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