5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 756825
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-18-9-10-21(15-26-18)30-17-22-14-23(27-31-22)24(29)25-11-13-28-12-5-8-20(16-28)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,20H,5,8,11-13,16-17H2,1H3,(H,25,29)
• InChIKey: CKZVSHYEGODUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(3-phenyl-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10371097
• LogD (pH = 7.4): 1.8650193
• Log P: 2.566246
• 摩尔折射率: 119.2187 cm^3
• 极化性: 45.337997 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.51
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8