3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 193788
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)N(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO6/c1-4-13-9-15-19(11-18(13)29-22(25)23(2)3)28-12-16(21(15)24)14-5-6-17-20(10-14)27-8-7-26-17/h5-6,9-12H,4,7-8H2,1-3H3
• InChIKey: WIUODEBYZZSNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164249698
• PubChem CID: 1414383

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5297585
• LogD (pH = 7.4): 3.5297585
• Log P: 3.5297585
• 摩尔折射率: 105.9423 cm^3
• 极化性: 40.61475 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4
• 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