2-{1-[(5-methylfuran-2-yl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 592203
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(CN(Cc2nocc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nocc1
• InChI: InChI=1S/C16H23N3O3/c1-13-2-3-16(22-13)12-19-7-6-18(11-15(19)4-8-20)10-14-5-9-21-17-14/h2-3,5,9,15,20H,4,6-8,10-12H2,1H3
• InChIKey: KOBQOAIHWGDTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-{4-(3-isoxazolylmethyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3359361
• LogD (pH = 7.4): 0.28689286
• Log P: 0.6216853
• 摩尔折射率: 84.5517 cm^3
• 极化性: 32.22451 Å^3
• 极化表面积: 65.88 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: 1.43
• LOG S: -0.44
• 极化表面积: 65.88 Å^2
• 可自由旋转的化学键: 6