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

• ChemBase编号: 204210
• 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)C(c1ccccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)C(c1ccccc1)C
• InChI: InChI=1S/C22H23NO3/c1-4-16-11-20(24)26-22-14(2)21-18(10-19(16)22)12-23(13-25-21)15(3)17-8-6-5-7-9-17/h5-11,15H,4,12-13H2,1-3H3
• InChIKey: WWJFFTLQBPNILR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260120
• PubChem CID: 3430434

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.738705
• LogD (pH = 7.4): 4.901567
• Log P: 4.9040937
• 摩尔折射率: 102.3506 cm^3
• 极化性: 39.57955 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds