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

• ChemBase编号: 204361
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)C(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H23NO3/c1-13-14(2)22(24)26-21-15(3)20-18(10-19(13)21)11-23(12-25-20)16(4)17-8-6-5-7-9-17/h5-10,16H,11-12H2,1-4H3
• InChIKey: NOWIEVGAHHVHMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260271
• PubChem CID: 3791801

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.690258
• LogD (pH = 7.4): 4.852559
• Log P: 4.855076
• 摩尔折射率: 102.1067 cm^3
• 极化性: 39.579426 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds