butyl 4-{6-ethyl-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase编号: 205476
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC
• InChI: InChI=1S/C25H27NO5/c1-4-6-11-29-25(28)18-7-9-20(10-8-18)26-14-19-12-21-17(5-2)13-22(27)31-24(21)16(3)23(19)30-15-26/h7-10,12-13H,4-6,11,14-15H2,1-3H3
• InChIKey: QKPYCHRQADYIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-{6-ethyl-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC传统名: butyl 4-{6-ethyl-10-methyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

登记号

• PubChem SID: 164261386
• PubChem CID: 1773408

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.981542
• LogD (pH = 7.4): 5.981542
• Log P: 5.981542
• 摩尔折射率: 119.7166 cm^3
• 极化性: 45.44995 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 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