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

• ChemBase编号: 420572
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(onc1C)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1c(C)noc1C)CC
• InChI: InChI=1S/C16H22N4O2/c1-5-20(6-2)15-13(8-7-9-17-15)10-18-16(21)14-11(3)19-22-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,18,21)
• InChIKey: DAWFDZNAJIFYSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96414
• LogD (pH = 7.4): 1.6412414
• Log P: 1.6659571
• 摩尔折射率: 87.9113 cm^3
• 极化性: 31.73572 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3