4-ethyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 204924
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: N1(Cc2c3c(c(cc(=O)o3)CC)ccc2OC1)c1c(C(C)C)cccc1C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C23H25NO3/c1-5-16-11-21(25)27-23-18(16)9-10-20-19(23)12-24(13-26-20)22-15(4)7-6-8-17(22)14(2)3/h6-11,14H,5,12-13H2,1-4H3
• InChIKey: QXLXLJKRDRRPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 4-ethyl-9-(2-isopropyl-6-methylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164260834
• PubChem CID: 1771382

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.899175
• LogD (pH = 7.4): 5.899175
• Log P: 5.899175
• 摩尔折射率: 108.0085 cm^3
• 极化性: 40.95216 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