2-{4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 460376
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(onc(c1)CC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1onc(c1)CC
• InChI: InChI=1S/C13H23N3O2/c1-3-11-8-13(18-14-11)10-16-6-5-15(2)12(9-16)4-7-17/h8,12,17H,3-7,9-10H2,1-2H3
• InChIKey: XSDBNEQCNITKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(3-ethyl-5-isoxazolyl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9907988
• LogD (pH = 7.4): -0.25492683
• Log P: 0.3078395
• 摩尔折射率: 72.0166 cm^3
• 极化性: 27.592335 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: 0.05
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4