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

• ChemBase编号: 379030
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1oc(cc1)C
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)(CO)CO
• InChI: InChI=1S/C17H27N3O5/c1-3-17(10-21,11-22)19-15(23)8-14-16(24)18-6-7-20(14)9-13-5-4-12(2)25-13/h4-5,14,21-22H,3,6-11H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: IBKLIVPOUZXOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.766427
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8712468
• LogD (pH = 7.4): -1.2918026
• Log P: -1.2760098
• 摩尔折射率: 91.641 cm^3
• 极化性: 35.596485 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.89
• LOG S: -2.33
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8