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

• ChemBase编号: 206730
• 分子式: C24H26ClNO5
• 平均质量: 443.91994
• 单一同位素质量: 443.14995062
• SMILES: c12c3c(c(cc(=O)o3)CCC)cc(c1OCN(C2)CCc1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c1c2CN(CO1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H26ClNO5/c1-4-5-16-11-22(27)31-23-17(16)12-19(25)24-18(23)13-26(14-30-24)9-8-15-6-7-20(28-2)21(10-15)29-3/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3
• InChIKey: BFRRPTZLPNYZIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262640
• PubChem CID: 1777018

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9475355
• LogD (pH = 7.4): 4.995384
• Log P: 4.9960294
• 摩尔折射率: 119.9778 cm^3
• 极化性: 46.50872 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 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