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

• ChemBase编号: 205874
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)OC
• InChI: InChI=1S/C23H25NO4/c1-4-5-7-16-11-21(25)28-23-15(2)22-17(10-20(16)23)13-24(14-27-22)18-8-6-9-19(12-18)26-3/h6,8-12H,4-5,7,13-14H2,1-3H3
• InChIKey: QDODUPCAUFHSNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261784
• PubChem CID: 1775219

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.385632
• LogD (pH = 7.4): 5.385632
• Log P: 5.385632
• 摩尔折射率: 109.4829 cm^3
• 极化性: 41.704147 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 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