N-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 787336
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CCn1cccn1
• InChI: InChI=1S/C21H21N5O3/c1-15(7-11-26-10-3-9-23-26)24-21(27)20-13-18(29-25-20)14-28-17-5-6-19-16(12-17)4-2-8-22-19/h2-6,8-10,12-13,15H,7,11,14H2,1H3,(H,24,27)
• InChIKey: RWPCENOMXLUWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)butan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.304358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0960174
• LogD (pH = 7.4): 2.1478202
• Log P: 2.1485312
• 摩尔折射率: 118.2543 cm^3
• 极化性: 41.643867 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.46
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8