N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 324559
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1oc(c(c1C)CCCNC(=O)c1c(nccc1)NC)C
• Canonical SMILES: CNc1ncccc1C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H20N4O2/c1-10-12(11(2)21-19-10)6-4-9-18-15(20)13-7-5-8-17-14(13)16-3/h5,7-8H,4,6,9H2,1-3H3,(H,16,17)(H,18,20)
• InChIKey: MXSDZZZKNYHJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.26319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4784812
• LogD (pH = 7.4): 1.6965952
• Log P: 1.7003053
• 摩尔折射率: 83.5353 cm^3
• 极化性: 29.898884 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.65
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5