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

• ChemBase编号: 206375
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCC
• InChI: InChI=1S/C25H29NO3/c1-4-6-8-18-9-11-21(12-10-18)26-15-20-13-22-19(7-5-2)14-23(27)29-25(22)17(3)24(20)28-16-26/h9-14H,4-8,15-16H2,1-3H3
• InChIKey: IMLWXZYQUQHGCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262285
• PubChem CID: 1807570

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.945862
• LogD (pH = 7.4): 6.945862
• Log P: 6.945862
• 摩尔折射率: 117.2629 cm^3
• 极化性: 44.641357 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 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