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

• ChemBase编号: 205426
• 分子式: C22H21Cl2NO3
• 平均质量: 418.31304
• 单一同位素质量: 417.0898489
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C22H21Cl2NO3/c1-3-14-9-20(26)28-22-13(2)21-16(8-18(14)22)11-25(12-27-21)7-6-15-4-5-17(23)10-19(15)24/h4-5,8-10H,3,6-7,11-12H2,1-2H3
• InChIKey: JDQORPRVYUPAQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261336
• PubChem CID: 1773262

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8756676
• LogD (pH = 7.4): 5.982719
• Log P: 5.9842696
• 摩尔折射率: 112.2964 cm^3
• 极化性: 43.241085 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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