5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 758078
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H18ClN5O3/c1-11-5-12(2)23-17(22-11)3-4-21-18(25)16-7-15(27-24-16)10-26-14-6-13(19)8-20-9-14/h5-9H,3-4,10H2,1-2H3,(H,21,25)
• InChIKey: LJIMGHLHWNSWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.428804
• LogD (pH = 7.4): 1.4305385
• Log P: 1.4305675
• 摩尔折射率: 99.3743 cm^3
• 极化性: 37.38064 Å^3
• 极化表面积: 103.03 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: 1.73
• LOG S: -5.5
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7