N-[2-(4-methylpiperazin-1-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 629230
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C18H25N5O3/c1-14-3-4-15(12-20-14)25-13-16-11-17(21-26-16)18(24)19-5-6-23-9-7-22(2)8-10-23/h3-4,11-12H,5-10,13H2,1-2H3,(H,19,24)
• InChIKey: GKDFQDYLPHGOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperazin-1-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-methylpiperazin-1-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-methyl-1-piperazinyl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7774625
• LogD (pH = 7.4): -0.7979812
• Log P: 0.06422272
• 摩尔折射率: 98.5602 cm^3
• 极化性: 37.377304 Å^3
• 极化表面积: 83.73 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: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.89
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7