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

• ChemBase编号: 449439
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(ncoc1CC)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ncoc1CC)CC
• InChI: InChI=1S/C16H22N4O2/c1-4-13-14(19-11-22-13)16(21)18-10-12-8-7-9-17-15(12)20(5-2)6-3/h7-9,11H,4-6,10H2,1-3H3,(H,18,21)
• InChIKey: BNPNWGDRJLPREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3185016
• LogD (pH = 7.4): 1.9955908
• Log P: 2.0203056
• 摩尔折射率: 86.7392 cm^3
• 极化性: 31.813639 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3