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

• ChemBase编号: 204026
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C21H21NO3/c1-3-14-6-5-7-16(10-14)22-12-18-19(24-13-22)9-8-17-15(4-2)11-20(23)25-21(17)18/h5-11H,3-4,12-13H2,1-2H3
• InChIKey: CLGURCHTOBHDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259936
• PubChem CID: 1767564

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.098735
• LogD (pH = 7.4): 5.098735
• Log P: 5.098735
• 摩尔折射率: 98.4187 cm^3
• 极化性: 37.344234 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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