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

• ChemBase编号: 198453
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(CC)CC)cc2)c1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1OC)CC
• InChI: InChI=1S/C21H21NO5/c1-4-22(5-2)21(24)27-14-10-11-16-19(12-14)26-13-17(20(16)23)15-8-6-7-9-18(15)25-3/h6-13H,4-5H2,1-3H3
• InChIKey: AIUVNUBHXOXZES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254363
• PubChem CID: 1034283

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6145806
• LogD (pH = 7.4): 3.6145806
• Log P: 3.6145806
• 摩尔折射率: 101.3031 cm^3
• 极化性: 38.879704 Å^3
• 极化表面积: 65.07 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