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

• ChemBase编号: 700146
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(cc(o1)CN(C(=O)Cc1onc(c1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C16H16N4O3/c1-11-7-13(22-18-11)9-16(21)20(2)10-14-8-15(19-23-14)12-3-5-17-6-4-12/h3-8H,9-10H2,1-2H3
• InChIKey: KSJMUCRBSUDOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-5-isoxazolyl)-N-{[3-(4-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): 0.4869448
• LogD (pH = 7.4): 0.4916824
• Log P: 0.4917432
• 摩尔折射率: 83.4316 cm^3
• 极化性: 32.291553 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: -0.83
• LOG S: -2.08
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5