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

• ChemBase编号: 206108
• 分子式: C26H31NO5
• 平均质量: 437.52804
• 单一同位素质量: 437.2202231
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H31NO5/c1-5-6-7-19-14-24(28)32-26-17(2)25-20(13-21(19)26)15-27(16-31-25)11-10-18-8-9-22(29-3)23(12-18)30-4/h8-9,12-14H,5-7,10-11,15-16H2,1-4H3
• InChIKey: PHBKIBVDVNUUEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262018
• PubChem CID: 1806816

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1113877
• LogD (pH = 7.4): 5.345989
• Log P: 5.349975
• 摩尔折射率: 124.8152 cm^3
• 极化性: 48.21669 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 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