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

• ChemBase编号: 206406
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccccc1OC
• InChI: InChI=1S/C24H27NO4/c1-4-5-8-17-12-22(26)29-24-16(2)23-19(11-20(17)24)14-25(15-28-23)13-18-9-6-7-10-21(18)27-3/h6-7,9-12H,4-5,8,13-15H2,1-3H3
• InChIKey: FHPOSGXJOWDNHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262316
• PubChem CID: 1775449

理论计算性质

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1797047
• LogD (pH = 7.4): 5.2184677
• Log P: 5.218985
• 摩尔折射率: 113.597 cm^3
• 极化性: 43.932274 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds