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

• ChemBase编号: 205845
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H27NO5/c1-5-6-17-11-22(26)30-24-15(2)23-18(10-19(17)24)13-25(14-29-23)12-16-7-8-20(27-3)21(9-16)28-4/h7-11H,5-6,12-14H2,1-4H3
• InChIKey: NVAXSCVWUVLZLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261755
• PubChem CID: 1775089

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.586876
• LogD (pH = 7.4): 4.616356
• Log P: 4.616745
• 摩尔折射率: 115.4592 cm^3
• 极化性: 44.608883 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 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