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

• ChemBase编号: 590432
• 分子式: C16H25N3O6
• 平均质量: 355.3862
• 单一同位素质量: 355.17433554
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CO)Cc1oc(cc1)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(o1)C)(CO)CO
• InChI: InChI=1S/C16H25N3O6/c1-11-2-3-12(25-11)7-19-5-4-17-15(24)13(19)6-14(23)18-16(8-20,9-21)10-22/h2-3,13,20-22H,4-10H2,1H3,(H,17,24)(H,18,23)
• InChIKey: NMBRIIVBOUHEOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 135.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 5
• Log P: -1.56
• LOG S: -1.77

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.12101
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.4406793
• LogD (pH = 7.4): -2.8612428
• Log P: -2.845442
• 摩尔折射率: 88.6607 cm^3
• 极化性: 34.44252 Å^3
• 极化表面积: 135.27 Å^2