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

• ChemBase编号: 486858
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)CC(C)C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)11-23(12-15(3)4)19(24)10-18-20(25)21-8-9-22(18)13-17-7-6-16(5)26-17/h6-7,14-15,18H,8-13H2,1-5H3,(H,21,25)
• InChIKey: KRJGBFATBHOPOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2719176
• LogD (pH = 7.4): 1.933263
• Log P: 1.9536105
• 摩尔折射率: 102.6091 cm^3
• 极化性: 39.79988 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8