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

• ChemBase编号: 223584
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(=O)N(CC)CC)cc2
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O)CC
• InChI: InChI=1S/C23H19NO6/c1-3-24(4-2)23(27)28-15-9-10-16-17(13-21(25)29-20(16)12-15)18-11-14-7-5-6-8-19(14)30-22(18)26/h5-13H,3-4H2,1-2H3
• InChIKey: VRTBJOKBJBTULT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279494
• PubChem CID: 7198191

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3434846
• LogD (pH = 7.4): 3.3434846
• Log P: 3.3434846
• 摩尔折射率: 109.8318 cm^3
• 极化性: 41.7675 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5
• 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