4-methyl-2-oxo-3-phenyl-2H-chromen-6-yl N,N-dimethylcarbamate

• ChemBase编号: 223851
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c1(c(c(=O)oc2c1cc(OC(=O)N(C)C)cc2)c1ccccc1)C
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)c(C)c(c(=O)o2)c1ccccc1
• InChI: InChI=1S/C19H17NO4/c1-12-15-11-14(23-19(22)20(2)3)9-10-16(15)24-18(21)17(12)13-7-5-4-6-8-13/h4-11H,1-3H3
• InChIKey: PAQPADGJSGZXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-3-phenyl-2H-chromen-6-yl N,N-dimethylcarbamate
• IUPAC传统名: 4-methyl-2-oxo-3-phenylchromen-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164279761
• PubChem CID: 7198862

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4719095
• LogD (pH = 7.4): 3.4719095
• Log P: 3.4719095
• 摩尔折射率: 89.8852 cm^3
• 极化性: 34.598763 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