N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 333397
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(onc1C)C)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C17H24N4O2/c1-5-21(6-2)17-14(8-7-9-18-17)11-19-16(22)10-15-12(3)20-23-13(15)4/h7-9H,5-6,10-11H2,1-4H3,(H,19,22)
• InChIKey: MLEVGDDDQFEPII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94421834
• LogD (pH = 7.4): 1.6214029
• Log P: 1.6461225
• 摩尔折射率: 91.9627 cm^3
• 极化性: 33.775566 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: 1.41
• LOG S: -3.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4