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

• ChemBase编号: 207756
• 分子式: C23H23Cl2NO3
• 平均质量: 432.33962
• 单一同位素质量: 431.10549896
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C23H23Cl2NO3/c1-3-4-16-10-21(27)29-23-14(2)22-17(9-19(16)23)12-26(13-28-22)8-7-15-5-6-18(24)11-20(15)25/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
• InChIKey: QDBRYCSDFHILDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263666
• PubChem CID: 3520312

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3202696
• LogD (pH = 7.4): 6.427288
• Log P: 6.4288383
• 摩尔折射率: 116.8974 cm^3
• 极化性: 45.07859 Å^3
• 极化表面积: 38.77 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