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

• ChemBase编号: 206635
• 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)c1ccc(cc1)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO4/c1-4-5-6-16-12-21(25)28-23-15(2)22-17(11-20(16)23)13-24(14-27-22)18-7-9-19(26-3)10-8-18/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: IRKKYUSJTMRVBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262545
• PubChem CID: 1776192

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: 41.703003 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