4-(2-methylquinolin-4-yl)-N-[2-(pyridin-4-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 346888
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(C(=O)NCCc2ccncc2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)c1cc(C)nc2c1cccc2)NCCc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-16-14-20(18-4-2-3-5-19(18)25-16)26-12-13-28-21(15-26)22(27)24-11-8-17-6-9-23-10-7-17/h2-7,9-10,14,21H,8,11-13,15H2,1H3,(H,24,27)
• InChIKey: JPTDFGFUEXLSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-4-yl)-N-[2-(pyridin-4-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(2-methylquinolin-4-yl)-N-[2-(pyridin-4-yl)ethyl]morpholine-2-carboxamide
• 别名: 4-(2-methyl-4-quinolinyl)-N-[2-(4-pyridinyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.026543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14853299
• LogD (pH = 7.4): 0.87570256
• Log P: 2.0539489
• 摩尔折射率: 107.8334 cm^3
• 极化性: 42.601116 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5