2-[1-methyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 601112
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2CC(N(CC2)C)CCO)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C18H24N4O4/c1-13-3-4-15(10-19-13)25-12-16-9-17(20-26-16)18(24)22-7-6-21(2)14(11-22)5-8-23/h3-4,9-10,14,23H,5-8,11-12H2,1-2H3
• InChIKey: LKJSSGHWLOOSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-methyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-methyl-4-[(5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazol-3-yl)carbonyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7213327
• LogD (pH = 7.4): -0.38127467
• Log P: -0.30112094
• 摩尔折射率: 96.2657 cm^3
• 极化性: 36.501766 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.0
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6