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

• ChemBase编号: 204574
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: N1(c2c(cc(cc2C)C)C)Cc2c(c(c3c(c(cc(=O)o3)CCCC)c2)C)OC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C25H29NO3/c1-6-7-8-19-12-22(27)29-25-18(5)24-20(11-21(19)25)13-26(14-28-24)23-16(3)9-15(2)10-17(23)4/h9-12H,6-8,13-14H2,1-5H3
• InChIKey: FQEFTYWAEXCLRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260484
• PubChem CID: 1769082

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.0835676
• LogD (pH = 7.4): 7.0835676
• Log P: 7.0835676
• 摩尔折射率: 118.1433 cm^3
• 极化性: 44.485855 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