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

• ChemBase编号: 206357
• 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)CC)cc2c(c1C)OCN(C2)CCc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-3-17-12-20(24)26-22-15(2)21-18(11-19(17)22)13-23(14-25-21)10-9-16-7-5-4-6-8-16/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: POIXIUIFKXANAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262267
• PubChem CID: 1807528

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3263803
• LogD (pH = 7.4): 4.7663517
• Log P: 4.7761803
• 摩尔折射率: 102.6868 cm^3
• 极化性: 39.504593 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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