N-[(6-methylquinolin-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 422967
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H24N4O2/c1-16-6-7-20-18(5-3-9-24-20)19(16)15-25-22(27)21(17-4-2-8-23-14-17)26-10-12-28-13-11-26/h2-9,14,21H,10-13,15H2,1H3,(H,25,27)
• InChIKey: XFGFNAPZUHDGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(6-methyl-5-quinolinyl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.996286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8197997
• LogD (pH = 7.4): 1.978383
• Log P: 1.9806919
• 摩尔折射率: 107.6422 cm^3
• 极化性: 42.995827 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5