2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 423360
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(CC(=O)N(Cc2cc(no2)c2cnccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H18N4O3/c1-11-15(12(2)23-19-11)8-17(22)21(3)10-14-7-16(20-24-14)13-5-4-6-18-9-13/h4-7,9H,8,10H2,1-3H3
• InChIKey: ZHIZBFQOTPQZIZ-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-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75524145
• LogD (pH = 7.4): 0.7710966
• Log P: 0.7713034
• 摩尔折射率: 88.7038 cm^3
• 极化性: 34.053795 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.66
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5