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

• ChemBase编号: 479890
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)Cc1oc(cc1)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(o1)C)(CO)C
• InChI: InChI=1S/C16H25N3O5/c1-11-3-4-12(24-11)8-19-6-5-17-15(23)13(19)7-14(22)18-16(2,9-20)10-21/h3-4,13,20-21H,5-10H2,1-2H3,(H,17,23)(H,18,22)
• InChIKey: PLVVDDWIIBAGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.780386
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3937695
• LogD (pH = 7.4): -1.8143258
• Log P: -1.7985321
• 摩尔折射率: 87.117 cm^3
• 极化性: 33.768417 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: -1.42
• LOG S: -1.77
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 7