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

• ChemBase编号: 748622
• 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)NCCc1ncccc1C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCc1ncccc1C
• InChI: InChI=1S/C22H20N4O3/c1-15-4-2-9-23-19(15)8-11-25-22(27)21-13-18(29-26-21)14-28-17-6-7-20-16(12-17)5-3-10-24-20/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,25,27)
• InChIKey: NRKAFHCAWXMWCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5975688
• LogD (pH = 7.4): 2.778463
• Log P: 2.7811222
• 摩尔折射率: 107.6518 cm^3
• 极化性: 42.012764 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: 2.65
• LOG S: -5.77
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7