3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl N,N-dimethylcarbamate

• ChemBase编号: 224045
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)N(C)C)c2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)OC(=O)N(C)C
• InChI: InChI=1S/C21H21NO6/c1-12-15-11-14(27-21(24)22(2)3)7-9-16(15)28-20(23)19(12)13-6-8-17(25-4)18(10-13)26-5/h6-11H,1-5H3
• InChIKey: ZJIZNRNXNQOSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl N,N-dimethylcarbamate
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164279955
• PubChem CID: 7198868

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.156567
• LogD (pH = 7.4): 3.156567
• Log P: 3.156567
• 摩尔折射率: 102.8116 cm^3
• 极化性: 39.659718 Å^3
• 极化表面积: 74.3 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