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

• ChemBase编号: 567024
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2CC(N(Cc3nc(ccc3)C)CC2)CCO)c(nc(o1)CC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-18-22-15(3)19(27-18)20(26)24-10-9-23(17(13-24)8-11-25)12-16-7-5-6-14(2)21-16/h5-7,17,25H,4,8-13H2,1-3H3
• InChIKey: TZRXIOCOAKPVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24883799
• LogD (pH = 7.4): 0.07821137
• Log P: 0.08448862
• 摩尔折射率: 102.5788 cm^3
• 极化性: 39.310234 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.0
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6