3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 416997
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCc2cc(no2)O)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H18N4O3/c1-20(17(23)7-6-15-11-16(22)19-24-15)12-13-4-2-5-14(10-13)21-9-3-8-18-21/h2-5,8-11H,6-7,12H2,1H3,(H,19,22)
• InChIKey: RGQXXSHQSHPBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.969546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8004518
• LogD (pH = 7.4): 0.58999956
• Log P: 1.9257952
• 摩尔折射率: 90.3244 cm^3
• 极化性: 34.011597 Å^3
• 极化表面积: 84.39 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: 1
• Log P: 1.14
• LOG S: -2.55
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6