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

• ChemBase编号: 206669
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2COc3c(C2)cc2c(c3C)oc(=O)c(c2C)C)ccc1OC
• InChI: InChI=1S/C24H27NO5/c1-14-15(2)24(26)30-23-16(3)22-18(11-19(14)23)12-25(13-29-22)9-8-17-6-7-20(27-4)21(10-17)28-5/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: HHZJKFISVRLHDH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262579
• PubChem CID: 1776802

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1738467
• LogD (pH = 7.4): 4.407847
• Log P: 4.4118195
• 摩尔折射率: 115.3693 cm^3
• 极化性: 44.53462 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 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