N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 782795
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(N(C(c1nocc1)C)C)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N(C(c1nocc1)C)C)Cc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-12(14-6-8-21-17-14)19(3)15(20)11-18(2)10-13-5-4-7-16-9-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: VVRNVQQKPLHHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N~1~-(1-isoxazol-3-ylethyl)-N~1~,N~2~-dimethyl-N~2~-(pyridin-3-ylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7024067
• LogD (pH = 7.4): 0.46970242
• Log P: 0.55461764
• 摩尔折射率: 80.1703 cm^3
• 极化性: 30.635012 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -1.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6