6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 205501
• 分子式: C23H24ClNO5
• 平均质量: 429.89336
• 单一同位素质量: 429.13430055
• SMILES: c12c3c(c(cc(=O)o3)CC)cc(c1OCN(C2)CCc1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)cc(c2cc3Cl)CC)ccc1OC
• InChI: InChI=1S/C23H24ClNO5/c1-4-15-10-21(26)30-22-16(15)11-18(24)23-17(22)12-25(13-29-23)8-7-14-5-6-19(27-2)20(9-14)28-3/h5-6,9-11H,4,7-8,12-13H2,1-3H3
• InChIKey: LPYHSZYMJMCBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164261411
• PubChem CID: 1773502

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5029516
• LogD (pH = 7.4): 4.550815
• Log P: 4.5514607
• 摩尔折射率: 115.3768 cm^3
• 极化性: 44.671654 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