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

• ChemBase编号: 199366
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO3/c1-13-4-6-16(7-5-13)10-22-11-18-19(24-12-22)9-8-17-14(2)15(3)21(23)25-20(17)18/h4-9H,10-12H2,1-3H3
• InChIKey: SANFEODTKSGYGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255276
• PubChem CID: 908083

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3760147
• LogD (pH = 7.4): 4.4376554
• Log P: 4.438501
• 摩尔折射率: 97.6879 cm^3
• 极化性: 37.73371 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds