4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

• ChemBase编号: 181720
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C12=C(NC(=O)CC1c1cc(c(cc1)OC)OC)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)NC2=C1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C19H23NO4/c1-19(2)9-13-18(14(21)10-19)12(8-17(22)20-13)11-5-6-15(23-3)16(7-11)24-4/h5-7,12H,8-10H2,1-4H3,(H,20,22)
• InChIKey: DGUNMASKZLGBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

登记号

• PubChem SID: 164237630
• PubChem CID: 3162351

理论计算性质

• Acid pKa: 12.922834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7212676
• LogD (pH = 7.4): 1.7212665
• Log P: 1.7212676
• 摩尔折射率: 91.6628 cm^3
• 极化性: 35.20958 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds