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

• ChemBase编号: 207551
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO5/c1-3-15-8-20(24)28-22-13(2)21-16(7-17(15)22)10-23(11-25-21)9-14-4-5-18-19(6-14)27-12-26-18/h4-8H,3,9-12H2,1-2H3
• InChIKey: AKCXTMWECZUUGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263461
• PubChem CID: 1780082

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0834403
• LogD (pH = 7.4): 4.110398
• Log P: 4.1107526
• 摩尔折射率: 103.6987 cm^3
• 极化性: 40.200485 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