9-[2-(2,4-dichlorophenyl)ethyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 207188
• 分子式: C21H19Cl2NO3
• 平均质量: 404.28646
• 单一同位素质量: 403.07419883
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H19Cl2NO3/c1-12-13(2)21(25)27-20-16(12)5-6-19-17(20)10-24(11-26-19)8-7-14-3-4-15(22)9-18(14)23/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: IFYDEOUJZMWMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2,4-dichlorophenyl)ethyl]-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-[2-(2,4-dichlorophenyl)ethyl]-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164263098
• PubChem CID: 1778316

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3489037
• LogD (pH = 7.4): 5.420831
• Log P: 5.4218297
• 摩尔折射率: 107.0113 cm^3
• 极化性: 41.477707 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