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

• ChemBase编号: 206243
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C23H25NO5/c1-13-14(2)23(25)29-22-15(3)21-17(9-18(13)22)11-24(12-28-21)10-16-6-7-19(26-4)20(8-16)27-5/h6-9H,10-12H2,1-5H3
• InChIKey: IAQFGSRUWNQTAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262153
• PubChem CID: 1807226

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0933843
• LogD (pH = 7.4): 4.1227703
• Log P: 4.123158
• 摩尔折射率: 110.6143 cm^3
• 极化性: 42.768307 Å^3
• 极化表面积: 57.23 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