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

• ChemBase编号: 205059
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC
• InChI: InChI=1S/C22H23NO4/c1-4-15-11-20(24)27-22-14(3)21-16(10-19(15)22)12-23(13-26-21)17-6-8-18(9-7-17)25-5-2/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: BUPSXCNLJFEDFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260969
• PubChem CID: 1771786

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8533025
• LogD (pH = 7.4): 4.8533025
• Log P: 4.8533025
• 摩尔折射率: 105.0295 cm^3
• 极化性: 39.861507 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 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