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

• ChemBase编号: 681078
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C17H24N4O2/c1-5-14-20-12(4)15(23-14)17(22)19-11-13-9-8-10-18-16(13)21(6-2)7-3/h8-10H,5-7,11H2,1-4H3,(H,19,22)
• InChIKey: WOBPLKLUTLDGHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.868813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0855399
• LogD (pH = 7.4): 1.7626287
• Log P: 1.7873434
• 摩尔折射率: 90.9741 cm^3
• 极化性: 33.574623 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: 2.25
• LOG S: -4.4
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3