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

• ChemBase编号: 666192
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(noc1CN(C(=O)c1n(ccc1)C)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N5O2/c1-19-8-4-6-12(19)15(21)20(2)10-13-17-14(18-22-13)11-5-3-7-16-9-11/h3-9H,10H2,1-2H3
• InChIKey: FKBDQJSDNCTAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-{[3-(3-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): 1.1856219
• LogD (pH = 7.4): 1.1913245
• Log P: 1.1913978
• 摩尔折射率: 92.2727 cm^3
• 极化性: 30.42765 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.84
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4