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

• ChemBase编号: 205821
• 分子式: C24H26ClNO3
• 平均质量: 411.92114
• 单一同位素质量: 411.16012138
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1ccc(Cl)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClNO3/c1-3-4-5-18-13-22(27)29-24-16(2)23-19(12-21(18)24)14-26(15-28-23)11-10-17-6-8-20(25)9-7-17/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3
• InChIKey: LCDQEAZSQWZBTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261731
• PubChem CID: 1775004

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.919138
• LogD (pH = 7.4): 6.262633
• Log P: 6.269362
• 摩尔折射率: 116.6936 cm^3
• 极化性: 45.038696 Å^3
• 极化表面积: 38.77 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