2-[1-(furan-3-ylmethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 419388
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(=O)N2CC(N(Cc3cocc3)CC2)CCO)ncoc1C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)C(=O)c1ncoc1C
• InChI: InChI=1S/C16H21N3O4/c1-12-15(17-11-23-12)16(21)19-5-4-18(14(9-19)2-6-20)8-13-3-7-22-10-13/h3,7,10-11,14,20H,2,4-6,8-9H2,1H3
• InChIKey: WWEFIPCYPYRYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80601245
• LogD (pH = 7.4): -0.084334
• Log P: -0.05999571
• 摩尔折射率: 84.4209 cm^3
• 极化性: 31.760582 Å^3
• 极化表面积: 82.95 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: 1
• Log P: -1.1
• LOG S: -1.9
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 5