3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 193757
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)N(C)C)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H23NO6/c1-4-14-10-16-20(12-19(14)30-23(26)24(2)3)29-13-17(22(16)25)15-6-7-18-21(11-15)28-9-5-8-27-18/h6-7,10-13H,4-5,8-9H2,1-3H3
• InChIKey: NHVLGIBYLVJISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC传统名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164249667
• PubChem CID: 1522750

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5897183
• LogD (pH = 7.4): 3.5897183
• Log P: 3.5897183
• 摩尔折射率: 110.8077 cm^3
• 极化性: 42.4505 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