3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 223908
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)N(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C21H21NO6/c1-12-15-8-7-14(27-21(24)22(2)3)11-17(15)28-20(23)19(12)13-6-9-16(25-4)18(10-13)26-5/h6-11H,1-5H3
• InChIKey: TZMGWHLTOALIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279818
• PubChem CID: 7198393

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: 39.659912 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