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

• ChemBase编号: 447758
• 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)c1ccc(n2cncc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cncc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H17N5O2/c1-24(13-18-12-19(23-27-18)15-6-8-21-9-7-15)20(26)16-2-4-17(5-3-16)25-11-10-22-14-25/h2-12,14H,13H2,1H3
• InChIKey: VBZCVBANSGHSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-methyl-N-{[3-(4-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): 1.3786939
• LogD (pH = 7.4): 1.8262161
• Log P: 1.8588257
• 摩尔折射率: 111.4176 cm^3
• 极化性: 39.55991 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: 0.05
• LOG S: -3.17
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5