5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 446370
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-12-4-3-5-22-17(12)6-13(2)23-19(25)18-8-16(27-24-18)11-26-15-7-14(20)9-21-10-15/h3-5,7-10,13H,6,11H2,1-2H3,(H,23,25)
• InChIKey: QKHRDYVOPJWMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2961373
• LogD (pH = 7.4): 2.4244819
• Log P: 2.426415
• 摩尔折射率: 100.7972 cm^3
• 极化性: 38.30367 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.98
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7