N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 517166
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H26N4O4/c27-14-17-7-1-2-11-26(17)12-10-24-22(28)19-13-18(30-25-19)15-29-20-8-3-5-16-6-4-9-23-21(16)20/h3-6,8-9,13,17,27H,1-2,7,10-12,14-15H2,(H,24,28)
• InChIKey: OMCHPBWKWQMRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.164722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.53680027
• LogD (pH = 7.4): 1.1796092
• Log P: 1.6810912
• 摩尔折射率: 112.1013 cm^3
• 极化性: 44.032703 Å^3
• 极化表面积: 100.72 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: 2
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8