9-(2,5-dimethylphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204095
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c3CN(c4c(ccc(c4)C)C)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1ccc(c(c1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)C
• InChI: InChI=1S/C21H21NO3/c1-12-5-6-13(2)18(9-12)22-10-17-19(24-11-22)8-7-16-14(3)15(4)21(23)25-20(16)17/h5-9H,10-11H2,1-4H3
• InChIKey: BUHSOZATXPNMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(2,5-dimethylphenyl)-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260005
• PubChem CID: 1767764

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1185694
• LogD (pH = 7.4): 5.1185694
• Log P: 5.1185694
• 摩尔折射率: 98.615 cm^3
• 极化性: 37.26683 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds