N-(1-methylpiperidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 760716
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H22N4O3/c1-24-10-4-7-15(11-24)22-20(25)16-12-27-18(23-16)13-26-17-8-2-5-14-6-3-9-21-19(14)17/h2-3,5-6,8-9,12,15H,4,7,10-11,13H2,1H3,(H,22,25)
• InChIKey: DGQQHOIREDLWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1-methylpiperidin-3-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.43172407
• LogD (pH = 7.4): 1.2439938
• Log P: 1.657136
• 摩尔折射率: 99.9249 cm^3
• 极化性: 39.720337 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.320737
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 0.41
• LOG S: -2.22
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1