4-(methoxymethyl)-N,5-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 779133
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H20N4O3/c1-13-16(12-24-3)17(20-25-13)18(23)21(2)11-14-6-4-7-15(10-14)22-9-5-8-19-22/h4-10H,11-12H2,1-3H3
• InChIKey: JUYRSCACWXJCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-N,5-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-N,5-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-N,5-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9072065
• LogD (pH = 7.4): 1.9072629
• Log P: 1.9072636
• 摩尔折射率: 95.6909 cm^3
• 极化性: 35.65207 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.14
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6