N-(1,3-dihydroxypropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 704974
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1oc(cc1)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(o1)C)CO
• InChI: InChI=1S/C15H23N3O5/c1-10-2-3-12(23-10)7-18-5-4-16-15(22)13(18)6-14(21)17-11(8-19)9-20/h2-3,11,13,19-20H,4-9H2,1H3,(H,16,22)(H,17,21)
• InChIKey: ASLXYZXEYXVURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.034998
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.718089
• LogD (pH = 7.4): -2.0971026
• Log P: -2.0791087
• 摩尔折射率: 82.4788 cm^3
• 极化性: 31.94209 Å^3
• 极化表面积: 115.04 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: 4
• Log P: -1.77
• LOG S: -1.37
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 7