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

• ChemBase编号: 551939
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(n2nccc2)ccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cccn1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H17N5O2/c1-24(14-18-12-19(23-27-18)16-6-3-8-21-13-16)20(26)15-5-2-7-17(11-15)25-10-4-9-22-25/h2-13H,14H2,1H3
• InChIKey: VKAHDOPGOJDYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1H-pyrazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-(pyrazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: N-methyl-3-(1H-pyrazol-1-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.165408
• LogD (pH = 7.4): 2.1812727
• Log P: 2.1814797
• 摩尔折射率: 101.8309 cm^3
• 极化性: 39.553753 Å^3
• 极化表面积: 77.05 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: 0.28
• LOG S: -3.37
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5