3-(dimethyl-1,2-oxazol-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase编号: 858003
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(onc1C)C)CCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCNc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-11-14(12(2)21-19-11)5-6-15(20)18-9-8-17-13-4-3-7-16-10-13/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,20)
• InChIKey: VBSDAPIKKOMQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.0544195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.051944
• LogD (pH = 7.4): 0.2192166
• Log P: 0.22459969
• 摩尔折射率: 81.9946 cm^3
• 极化性: 30.108753 Å^3
• 极化表面积: 80.05 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: 2
• Log P: -0.73
• LOG S: -1.99
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7