6-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 747198
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H23N3O2/c1-4-15-8-9-18-16(12-15)17(11-14(2)23-18)21(25)24-20(13-26-3)19-7-5-6-10-22-19/h5-12,20H,4,13H2,1-3H3,(H,24,25)
• InChIKey: WJYXSPCJKDZWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-methoxy-1-(2-pyridinyl)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.093729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0300763
• LogD (pH = 7.4): 3.047604
• Log P: 3.0478303
• 摩尔折射率: 100.9104 cm^3
• 极化性: 40.06977 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.12
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6