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

• ChemBase编号: 207355
• 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)Cc2cc(c(cc2)Cl)Cl)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C25H19Cl2NO3/c1-15-24-18(13-28(14-30-24)12-16-7-8-21(26)22(27)9-16)10-20-19(11-23(29)31-25(15)20)17-5-3-2-4-6-17/h2-11H,12-14H2,1H3
• InChIKey: CVUDLJASXJGBOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263265
• PubChem CID: 1779486

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3799963
• LogD (pH = 7.4): 6.3847823
• Log P: 6.3848433
• 摩尔折射率: 132.2111 cm^3
• 极化性: 47.39389 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