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

• ChemBase编号: 205765
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H27NO5/c1-5-6-7-16-11-22(26)30-24-15(2)23-17(10-19(16)24)13-25(14-29-23)18-8-9-20(27-3)21(12-18)28-4/h8-12H,5-7,13-14H2,1-4H3
• InChIKey: WSQCUNDHWFBEML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261675
• PubChem CID: 1774816

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2279606
• LogD (pH = 7.4): 5.2279606
• Log P: 5.2279606
• 摩尔折射率: 115.9461 cm^3
• 极化性: 44.226147 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds