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

• ChemBase编号: 205475
• 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)CC)cc2c(c1C)OCN(C2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(CCc3ccc(c(c3)OC)OC)COc1c2C
• InChI: InChI=1S/C24H27NO5/c1-5-17-12-22(26)30-24-15(2)23-18(11-19(17)24)13-25(14-29-23)9-8-16-6-7-20(27-3)21(10-16)28-4/h6-7,10-12H,5,8-9,13-14H2,1-4H3
• InChIKey: BIQYIKXXTNSTBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261385
• PubChem CID: 1773406

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.22218
• LogD (pH = 7.4): 4.4568505
• Log P: 4.4608374
• 摩尔折射率: 115.6132 cm^3
• 极化性: 44.53474 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