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

• ChemBase编号: 733082
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H25N5O3/c1-14-5-6-15(10-22-14)27-12-16-9-17(24-28-16)19(26)23-18(20(2,3)4)11-25-8-7-21-13-25/h5-10,13,18H,11-12H2,1-4H3,(H,23,26)
• InChIKey: JERXULGJMKXAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.2772455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0472975
• LogD (pH = 7.4): 1.7169387
• Log P: 1.7874566
• 摩尔折射率: 104.244 cm^3
• 极化性: 39.624046 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.53
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8