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

• ChemBase编号: 206160
• 分子式: C24H25Cl2NO3
• 平均质量: 446.3662
• 单一同位素质量: 445.12114903
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C24H25Cl2NO3/c1-3-4-5-17-11-22(28)30-24-15(2)23-18(10-20(17)24)13-27(14-29-23)9-8-16-6-7-19(25)12-21(16)26/h6-7,10-12H,3-5,8-9,13-14H2,1-2H3
• InChIKey: LHTIEJMZUMFSKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262070
• PubChem CID: 1806980

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.7648396
• LogD (pH = 7.4): 6.8718567
• Log P: 6.873407
• 摩尔折射率: 121.4984 cm^3
• 极化性: 46.91676 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