6-butyl-3-(2,5-dimethylphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206856
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(c1c(ccc(c1)C)C)C2
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cc(C)ccc1C
• InChI: InChI=1S/C24H27NO3/c1-5-6-7-18-12-22(26)28-24-17(4)23-19(11-20(18)24)13-25(14-27-23)21-10-15(2)8-9-16(21)3/h8-12H,5-7,13-14H2,1-4H3
• InChIKey: VESZXRLNDXGFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-3-(2,5-dimethylphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 6-butyl-3-(2,5-dimethylphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262766
• PubChem CID: 1777399

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.570146
• LogD (pH = 7.4): 6.570146
• Log P: 6.570146
• 摩尔折射率: 113.1021 cm^3
• 极化性: 42.720783 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