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

• ChemBase编号: 206992
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H21NO4/c1-12-13(2)21(23)26-20-14(3)19-15(9-18(12)20)10-22(11-25-19)16-5-7-17(24-4)8-6-16/h5-9H,10-11H2,1-4H3
• InChIKey: MPPHXLUFBFADNS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262902
• PubChem CID: 1777735

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4474764
• LogD (pH = 7.4): 4.4474764
• Log P: 4.4474764
• 摩尔折射率: 100.037 cm^3
• 极化性: 38.020676 Å^3
• 极化表面积: 48.0 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