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

• ChemBase编号: 204020
• 分子式: C25H21NO3
• 平均质量: 383.43914
• 单一同位素质量: 383.15214354
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)C)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H21NO3/c1-16-8-10-20(11-9-16)26-14-19-12-22-21(18-6-4-3-5-7-18)13-23(27)29-25(22)17(2)24(19)28-15-26/h3-13H,14-15H2,1-2H3
• InChIKey: IKSCCHZQYSUOAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259930
• PubChem CID: 1767547

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8568225
• LogD (pH = 7.4): 5.8568225
• Log P: 5.8568225
• 摩尔折射率: 123.5286 cm^3
• 极化性: 43.181644 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