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

• ChemBase编号: 725088
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(onc(c1)CC)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C16H22N4O2/c1-4-13-10-14(22-19-13)16(21)18-11-12-8-7-9-17-15(12)20(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,18,21)
• InChIKey: ZCZBQPGTMGAVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.0869327
• 摩尔折射率: 87.266 cm^3
• 极化性: 31.814182 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.40865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3851285
• LogD (pH = 7.4): 2.0621798

Provided by Chembridge

• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1