3,5-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 514258
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H22N4O2/c1-12-16(13(2)23-20-12)17(22)19-9-14-6-8-21(10-14)11-15-5-3-4-7-18-15/h3-5,7,14H,6,8-11H2,1-2H3,(H,19,22)
• InChIKey: GLLTZMJEYRQJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3399935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6399976
• LogD (pH = 7.4): 0.022647373
• Log P: 0.41570657
• 摩尔折射率: 88.7191 cm^3
• 极化性: 33.230267 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.23
• LOG S: -1.7
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5