8-chloro-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 766551
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1c2c(Cl)cccc2ccc1C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H19ClN4O2/c21-16-5-1-3-14-6-7-17(24-18(14)16)20(26)23-13-15-4-2-8-22-19(15)25-9-11-27-12-10-25/h1-8H,9-13H2,(H,23,26)
• InChIKey: GDTXBOHHKWAVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}quinoline-2-carboxamide
• 别名: 8-chloro-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.889103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5203016
• LogD (pH = 7.4): 3.1639307
• Log P: 3.1859136
• 摩尔折射率: 104.6595 cm^3
• 极化性: 40.672802 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.43
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4