N-[1-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 603453
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC(c1ncccc1C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NC(c1ncccc1C)C
• InChI: InChI=1S/C22H20N4O3/c1-14-5-3-10-24-21(14)15(2)25-22(27)19-12-29-20(26-19)13-28-17-7-8-18-16(11-17)6-4-9-23-18/h3-12,15H,13H2,1-2H3,(H,25,27)
• InChIKey: IQQJIRJSMBKADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3-methylpyridin-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7433498
• LogD (pH = 7.4): 2.8420384
• Log P: 2.843385
• 摩尔折射率: 106.1632 cm^3
• 极化性: 42.00664 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.01
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6