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

• ChemBase编号: 206157
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCCC
• InChI: InChI=1S/C27H31NO5/c1-4-6-8-20-15-24(29)33-26-18(3)25-21(14-23(20)26)16-28(17-32-25)22-11-9-19(10-12-22)27(30)31-13-7-5-2/h9-12,14-15H,4-8,13,16-17H2,1-3H3
• InChIKey: XCNPOVREQZQPGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262067
• PubChem CID: 1806972

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.8706794
• LogD (pH = 7.4): 6.8706794
• Log P: 6.8706794
• 摩尔折射率: 128.9186 cm^3
• 极化性: 49.130535 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 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