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

• ChemBase编号: 206717
• 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)CCC)cc2c(c1C)OCN(c1c(ccc(c1)C)C)C2
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cc(C)ccc1C
• InChI: InChI=1S/C23H25NO3/c1-5-6-17-11-21(25)27-23-16(4)22-18(10-19(17)23)12-24(13-26-22)20-9-14(2)7-8-15(20)3/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: FDJJPGOWJBIUNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262627
• PubChem CID: 1776971

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1255774
• LogD (pH = 7.4): 6.1255774
• Log P: 6.1255774
• 摩尔折射率: 108.5011 cm^3
• 极化性: 40.87728 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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