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

• ChemBase编号: 204229
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25NO5/c1-3-4-5-16-11-22(26)30-24-15(2)23-17(10-19(16)24)13-25(14-29-23)18-6-7-20-21(12-18)28-9-8-27-20/h6-7,10-12H,3-5,8-9,13-14H2,1-2H3
• InChIKey: PFRVFFSVVZIHFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260139
• PubChem CID: 1768175

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.056436
• LogD (pH = 7.4): 5.056436
• Log P: 5.056436
• 摩尔折射率: 113.9771 cm^3
• 极化性: 43.5005 Å^3
• 极化表面积: 57.23 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