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

• ChemBase编号: 207774
• 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(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H19NO3/c1-3-14-5-4-6-15(10-14)21-11-17-18(23-12-21)8-7-16-13(2)9-19(22)24-20(16)17/h4-10H,3,11-12H2,1-2H3
• InChIKey: ZULSHXVBZVVHEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263684
• PubChem CID: 1780835

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.654166
• LogD (pH = 7.4): 4.654166
• Log P: 4.654166
• 摩尔折射率: 93.8177 cm^3
• 极化性: 35.50157 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