N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 445741
• 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)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H28N4O4/c1-29-12-11-27-9-6-17(7-10-27)15-25-23(28)22-14-20(31-26-22)16-30-19-4-5-21-18(13-19)3-2-8-24-21/h2-5,8,13-14,17H,6-7,9-12,15-16H2,1H3,(H,25,28)
• InChIKey: JIUTYDRYEWOSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3446693
• LogD (pH = 7.4): 0.32293612
• Log P: 1.882847
• 摩尔折射率: 117.2903 cm^3
• 极化性: 45.93795 Å^3
• 极化表面积: 89.72 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: 1
• Log P: 2.32
• LOG S: -4.18
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8