2-[4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 377227
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C20H27N5O4/c1-14(2)22-19(26)12-24-6-8-25(9-7-24)20(27)18-10-17(29-23-18)13-28-16-5-4-15(3)21-11-16/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H,22,26)
• InChIKey: VYNJBILYCJQZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-isopropyl-2-{4-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.6158285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46275762
• LogD (pH = 7.4): -0.06910093
• Log P: -0.062645994
• 摩尔折射率: 107.4087 cm^3
• 极化性: 40.77811 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6