3-(3,4-dimethylphenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205021
• 分子式: C26H23NO3
• 平均质量: 397.46572
• 单一同位素质量: 397.1677936
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)C)C)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H23NO3/c1-16-9-10-21(11-17(16)2)27-14-20-12-23-22(19-7-5-4-6-8-19)13-24(28)30-26(23)18(3)25(20)29-15-27/h4-13H,14-15H2,1-3H3
• InChIKey: SWUDMPWFFUWLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164260931
• PubChem CID: 1771667

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.370244
• LogD (pH = 7.4): 6.370244
• Log P: 6.370244
• 摩尔折射率: 128.5698 cm^3
• 极化性: 44.94732 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds