N-(dimethyl-1,2-oxazol-4-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 856736
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(NC(=O)N2CC(N(Cc3occc3)CC2)CCO)c(onc1C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O4/c1-12-16(13(2)25-19-12)18-17(23)21-7-6-20(14(10-21)5-8-22)11-15-4-3-9-24-15/h3-4,9,14,22H,5-8,10-11H2,1-2H3,(H,18,23)
• InChIKey: NCOKSRHFOOFWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.708113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9600608
• LogD (pH = 7.4): 0.02980664
• Log P: 0.08170381
• 摩尔折射率: 94.4558 cm^3
• 极化性: 34.861725 Å^3
• 极化表面积: 94.98 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: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.85
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5