7-[(dimethylamino)methyl]-1-(2-methoxybenzoyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase编号: 225428
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2c(OC)cccc2)c2c(cc(c(c2)CN(C)C)O)C(CC1(C)C)C
• Canonical SMILES: COc1ccccc1C(=O)N1c2cc(CN(C)C)c(cc2C(CC1(C)C)C)O
• InChI: InChI=1S/C23H30N2O3/c1-15-13-23(2,3)25(22(27)17-9-7-8-10-21(17)28-6)19-11-16(14-24(4)5)20(26)12-18(15)19/h7-12,15,26H,13-14H2,1-6H3
• InChIKey: MSDOWGCJYXQEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(dimethylamino)methyl]-1-(2-methoxybenzoyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC传统名: 7-[(dimethylamino)methyl]-1-(2-methoxybenzoyl)-2,2,4-trimethyl-3,4-dihydroquinolin-6-ol

登记号

• PubChem SID: 164281338
• PubChem CID: 56763629

理论计算性质

• Acid pKa: 7.9801345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97565895
• LogD (pH = 7.4): 2.6504507
• Log P: 3.0612276
• 摩尔折射率: 113.2104 cm^3
• 极化性: 43.424873 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