N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 344823
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)Cc1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-3-4-10-24(14-17-6-5-12-27-17)20(25)13-19-21(26)22-9-11-23(19)15-18-8-7-16(2)28-18/h5-8,12,19H,9-11,13-15H2,1-2H3,(H,22,26)
• InChIKey: ZPXURMZMDSGVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-2-butyn-1-yl-N-(2-furylmethyl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.477402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69255304
• LogD (pH = 7.4): 1.297135
• Log P: 1.3142371
• 摩尔折射率: 105.2052 cm^3
• 极化性: 39.664104 Å^3
• 极化表面积: 78.93 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.3
• 极化表面积: 78.93 Å^2
• 可自由旋转的化学键: 8