N,1-dimethyl-5-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 662135
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C21H19N5O2/c1-25(14-19-23-20(24-28-19)16-10-6-7-13-22-16)21(27)18-12-11-17(26(18)2)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
• InChIKey: ASOWMEFXWOMPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-5-phenyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrole-2-carboxamide
• 别名: N,1-dimethyl-5-phenyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1110928
• LogD (pH = 7.4): 3.1110928
• Log P: 3.1110928
• 摩尔折射率: 116.9144 cm^3
• 极化性: 41.35108 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: 1.68
• LOG S: -3.36
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5