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

• ChemBase编号: 207091
• 分子式: C25H19Cl2NO3
• 平均质量: 452.32926
• 单一同位素质量: 451.07419883
• SMILES: c12c(c(c3c(c2)CN(CO3)Cc2c(cc(cc2)Cl)Cl)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H19Cl2NO3/c1-15-24-18(13-28(14-30-24)12-17-7-8-19(26)10-22(17)27)9-21-20(11-23(29)31-25(15)21)16-5-3-2-4-6-16/h2-11H,12-14H2,1H3
• InChIKey: UFYOVFUWGSCKAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263001
• PubChem CID: 1778008

理论计算性质

• Log P: 6.3848433
• 摩尔折射率: 132.2111 cm^3
• 极化性: 47.369343 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.380416
• LogD (pH = 7.4): 6.3847876

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds