7-[(dimethylamino)methyl]-1-(4-methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol

• ChemBase编号: 225451
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(c(c2)CN(C)C)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1c2cc(CN(C)C)c(cc2C(=CC1(C)C)C)O
• InChI: InChI=1S/C23H28N2O3/c1-15-13-23(2,3)25(22(27)16-7-9-18(28-6)10-8-16)20-11-17(14-24(4)5)21(26)12-19(15)20/h7-13,26H,14H2,1-6H3
• InChIKey: DHASOEQIGQRIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(dimethylamino)methyl]-1-(4-methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol
• IUPAC传统名: 7-[(dimethylamino)methyl]-1-(4-methoxybenzoyl)-2,2,4-trimethylquinolin-6-ol

登记号

• PubChem SID: 164281361
• PubChem CID: 56763652

理论计算性质

• Acid pKa: 7.966574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8673523
• LogD (pH = 7.4): 2.54014
• Log P: 2.9381163
• 摩尔折射率: 113.9064 cm^3
• 极化性: 43.258488 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 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