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

• ChemBase编号: 204090
• 分子式: C24H18ClNO3
• 平均质量: 403.85762
• 单一同位素质量: 403.09752112
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)Cl)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C24H18ClNO3/c1-15-23-17(13-26(14-28-23)19-9-7-18(25)8-10-19)11-21-20(12-22(27)29-24(15)21)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
• InChIKey: VBEDYBMUHCOXFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260000
• PubChem CID: 1767743

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.947446
• LogD (pH = 7.4): 5.947446
• Log P: 5.947446
• 摩尔折射率: 123.2922 cm^3
• 极化性: 43.256313 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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