N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 346079
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H28N4O4/c28-15-18-6-1-2-11-27(18)12-4-10-25-23(29)22-14-20(31-26-22)16-30-19-7-8-21-17(13-19)5-3-9-24-21/h3,5,7-9,13-14,18,28H,1-2,4,6,10-12,15-16H2,(H,25,29)
• InChIKey: PUPQCGIIOQSRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{3-[2-(hydroxymethyl)-1-piperidinyl]propyl}-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4534076
• LogD (pH = 7.4): 0.23935825
• Log P: 1.741051
• 摩尔折射率: 116.9667 cm^3
• 极化性: 45.86584 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.15
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 9