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

• ChemBase编号: 207669
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1c(C)cccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccccc1C
• InChI: InChI=1S/C22H23NO3/c1-4-7-16-11-20(24)26-22-15(3)21-17(10-18(16)22)12-23(13-25-21)19-9-6-5-8-14(19)2/h5-6,8-11H,4,7,12-13H2,1-3H3
• InChIKey: YIRRPUDGEJZLOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263579
• PubChem CID: 1780534

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.612156
• LogD (pH = 7.4): 5.612156
• Log P: 5.612156
• 摩尔折射率: 103.4599 cm^3
• 极化性: 39.11242 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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