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

• ChemBase编号: 207724
• 分子式: C28H25Cl2NO3
• 平均质量: 494.409
• 单一同位素质量: 493.12114903
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H25Cl2NO3/c1-17-23-13-21-15-31(11-10-20-8-9-22(29)14-25(20)30)16-33-26(21)18(2)27(23)34-28(32)24(17)12-19-6-4-3-5-7-19/h3-9,13-14H,10-12,15-16H2,1-2H3
• InChIKey: FGDRSNHFAYUQCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263634
• PubChem CID: 1780701

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.40563
• LogD (pH = 7.4): 7.512083
• Log P: 7.5136237
• 摩尔折射率: 136.7485 cm^3
• 极化性: 52.817543 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