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

• ChemBase编号: 840014
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1nccn1C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-12(2)23-7-6-19-17(23)10-21-18(24)16-8-15(26-22-16)11-25-14-5-4-13(3)20-9-14/h4-9,12H,10-11H2,1-3H3,(H,21,24)
• InChIKey: JPKWIVOEKQNKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-isopropylimidazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.098276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14301936
• LogD (pH = 7.4): 0.85534
• Log P: 0.8746872
• 摩尔折射率: 95.4495 cm^3
• 极化性: 35.877907 Å^3
• 极化表面积: 95.07 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: 0.37
• LOG S: -2.11
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7