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

• ChemBase编号: 205373
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO5/c1-3-4-15-10-21(25)29-23-14(2)22-16(9-18(15)23)12-24(13-28-22)17-5-6-19-20(11-17)27-8-7-26-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
• InChIKey: RLKVDKHRNABDLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261283
• PubChem CID: 1772890

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.611867
• LogD (pH = 7.4): 4.611867
• Log P: 4.611867
• 摩尔折射率: 109.3761 cm^3
• 极化性: 41.661823 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds