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

• ChemBase编号: 204355
• 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)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO3/c1-4-5-16-11-20(24)26-22-15(3)21-17(10-19(16)22)12-23(13-25-21)18-8-6-14(2)7-9-18/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: SHHXQVBVOCDGKA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260265
• PubChem CID: 1768506

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: 39.11148 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