4-methyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 207789
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: N1(Cc2c3c(c(cc(=O)o3)C)ccc2OC1)c1c(C(C)C)cccc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C22H23NO3/c1-13(2)16-7-5-6-14(3)21(16)23-11-18-19(25-12-23)9-8-17-15(4)10-20(24)26-22(17)18/h5-10,13H,11-12H2,1-4H3
• InChIKey: JDBYGBQSDVEHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(2-isopropyl-6-methylphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164263699
• PubChem CID: 1780870

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4546065
• LogD (pH = 7.4): 5.4546065
• Log P: 5.4546065
• 摩尔折射率: 103.4075 cm^3
• 极化性: 39.10897 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