N-[1-(pyridin-3-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 425081
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1cccnc1
• InChI: InChI=1S/C22H20N4O3/c1-15(10-16-4-2-8-23-13-16)25-22(27)21-12-19(29-26-21)14-28-18-6-7-20-17(11-18)5-3-9-24-20/h2-9,11-13,15H,10,14H2,1H3,(H,25,27)
• InChIKey: JXNAVNUVTBUJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-3-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-2-(3-pyridinyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5115266
• LogD (pH = 7.4): 2.6524432
• Log P: 2.6544526
• 摩尔折射率: 107.6072 cm^3
• 极化性: 42.088783 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.03
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7