1-(6-chloro-2-methylquinoline-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 450599
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H21ClN2O3/c1-12-9-15(14-10-13(19)3-4-16(14)20-12)17(23)21-7-2-5-18(24,11-22)6-8-21/h3-4,9-10,22,24H,2,5-8,11H2,1H3
• InChIKey: AKUQALQLEHYQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylquinoline-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(6-chloro-2-methylquinoline-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.232914
• LogD (pH = 7.4): 1.2333905
• Log P: 1.2333966
• 摩尔折射率: 92.7982 cm^3
• 极化性: 36.812336 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.32
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2