9-(3,4-dimethylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204990
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(c(cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H19NO3/c1-12-4-5-15(8-13(12)2)21-10-17-18(23-11-21)7-6-16-14(3)9-19(22)24-20(16)17/h4-9H,10-11H2,1-3H3
• InChIKey: RGDZHCYVWIXNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-dimethylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(3,4-dimethylphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260900
• PubChem CID: 1771561

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7230186
• LogD (pH = 7.4): 4.7230186
• Log P: 4.7230186
• 摩尔折射率: 94.2579 cm^3
• 极化性: 35.423798 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds