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

• ChemBase编号: 206133
• 分子式: C22H21Cl2NO3
• 平均质量: 418.31304
• 单一同位素质量: 417.0898489
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H21Cl2NO3/c1-12-13(2)22(26)28-21-14(3)20-16(8-18(12)21)10-25(11-27-20)7-6-15-4-5-17(23)9-19(15)24/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: QFFVPCSCSWGHNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262043
• PubChem CID: 1806897

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8269873
• LogD (pH = 7.4): 5.933706
• Log P: 5.935251
• 摩尔折射率: 112.0525 cm^3
• 极化性: 43.240963 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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