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

• ChemBase编号: 485686
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)13-12(18-9-21-13)15(20)17-8-11-6-5-7-16-14(11)19(3)4/h5-7,9-10H,8H2,1-4H3,(H,17,20)
• InChIKey: OPCARECTGHNAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9257618
• LogD (pH = 7.4): 1.643191
• Log P: 1.6716626
• 摩尔折射率: 81.7136 cm^3
• 极化性: 29.978039 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5