N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 487981
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(c1nocc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N4O2/c1-10-13(11(2)19(5)16-10)6-7-15(20)18(4)12(3)14-8-9-21-17-14/h8-9,12H,6-7H2,1-5H3
• InChIKey: RPXBCCCRBCJQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1914983
• LogD (pH = 7.4): 1.1939867
• Log P: 1.1940185
• 摩尔折射率: 92.2531 cm^3
• 极化性: 30.279343 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.91
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5