2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 201606
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)N(C)C)cc2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C19H17NO4/c1-12-17(13-7-5-4-6-8-13)18(21)15-10-9-14(11-16(15)23-12)24-19(22)20(2)3/h4-11H,1-3H3
• InChIKey: MRGNWNPKQIOMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC传统名: 2-methyl-4-oxo-3-phenylchromen-7-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164257516
• PubChem CID: 908901

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2607086
• LogD (pH = 7.4): 3.2607086
• Log P: 3.2607086
• 摩尔折射率: 91.1618 cm^3
• 极化性: 34.511833 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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