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

• ChemBase编号: 207279
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1c(C)cccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccccc1C
• InChI: InChI=1S/C23H25NO3/c1-4-5-9-17-12-21(25)27-23-16(3)22-18(11-19(17)23)13-24(14-26-22)20-10-7-6-8-15(20)2/h6-8,10-12H,4-5,9,13-14H2,1-3H3
• InChIKey: TXBOBZRHCQUNAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263189
• PubChem CID: 1778588

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0567245
• LogD (pH = 7.4): 6.0567245
• Log P: 6.0567245
• 摩尔折射率: 108.0609 cm^3
• 极化性: 40.955772 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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