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

• ChemBase编号: 521225
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C17H19N5O3/c1-12-4-5-13(9-19-12)24-11-14-8-15(20-25-14)17(23)22(3)10-16-18-6-7-21(16)2/h4-9H,10-11H2,1-3H3
• InChIKey: OYUPTMPLGYKZGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43244478
• LogD (pH = 7.4): 0.3038732
• Log P: 0.3249803
• 摩尔折射率: 91.1788 cm^3
• 极化性: 34.047146 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.2
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6