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

• ChemBase编号: 475232
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C13H16N4O2/c1-9(11-5-7-19-16-11)17(3)13(18)10-4-6-15-12(8-10)14-2/h4-9H,1-3H3,(H,14,15)
• InChIKey: QMSYUXSABVQUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-[1-(1,2-oxazol-3-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[1-(1,2-oxazol-3-yl)ethyl]pyridine-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7729444
• LogD (pH = 7.4): 0.8588345
• Log P: 0.8600561
• 摩尔折射率: 73.3065 cm^3
• 极化性: 26.381544 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4