2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 556794
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C19H25FN4O3/c1-14-10-18(22-27-14)21-19(26)13-23-7-8-24(16(12-23)6-9-25)11-15-4-2-3-5-17(15)20/h2-5,10,16,25H,6-9,11-13H2,1H3,(H,21,22,26)
• InChIKey: KGZUTBTUCUTVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-N-(5-methyl-3-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.037767757
• LogD (pH = 7.4): 1.2780229
• Log P: 1.4049383
• 摩尔折射率: 102.9622 cm^3
• 极化性: 38.09726 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7