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

• ChemBase编号: 204493
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC
• InChI: InChI=1S/C24H27NO4/c1-4-6-11-27-20-9-7-19(8-10-20)25-14-18-12-21-17(5-2)13-22(26)29-24(21)16(3)23(18)28-15-25/h7-10,12-13H,4-6,11,14-15H2,1-3H3
• InChIKey: WDSKJYYFSXPQEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260403
• PubChem CID: 1768883

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8203936
• LogD (pH = 7.4): 5.8203936
• Log P: 5.8203936
• 摩尔折射率: 114.1545 cm^3
• 极化性: 43.544632 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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