2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 568669
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(CC(=O)N(Cc2cc(n3nccc3)ccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-13-17(14(2)24-20-13)11-18(23)21(3)12-15-6-4-7-16(10-15)22-9-5-8-19-22/h4-10H,11-12H2,1-3H3
• InChIKey: JBCMFVITTVIHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7570676
• LogD (pH = 7.4): 1.7571708
• Log P: 1.7571721
• 摩尔折射率: 93.1387 cm^3
• 极化性: 35.074688 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5