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

• ChemBase编号: 390255
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cnccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2/c1-21(17(22)8-13-4-2-6-18-10-13)12-15-9-16(20-23-15)14-5-3-7-19-11-14/h2-7,9-11H,8,12H2,1H3
• InChIKey: OBQTXPMBUANQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(3-pyridinyl)-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): 0.76110566
• LogD (pH = 7.4): 0.85680103
• Log P: 0.8581541
• 摩尔折射率: 85.3637 cm^3
• 极化性: 33.631718 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -0.99
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5