N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 711503
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C23H23N5O3/c1-16-6-4-5-7-22(16)28-14-18(11-25-28)13-27(3)23(29)21-10-20(31-26-21)15-30-19-9-8-17(2)24-12-19/h4-12,14H,13,15H2,1-3H3
• InChIKey: OBLIWFIHUALZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5371044
• LogD (pH = 7.4): 2.7424104
• Log P: 2.7458477
• 摩尔折射率: 117.4032 cm^3
• 极化性: 44.24986 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 3.04
• LOG S: -5.36
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7