2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 643039
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc(c[nH]1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-4-10-25-11-12-26(21(29)20(25)28)18(16-8-6-5-7-9-16)19(27)23-14-17-22-13-15(2)24-17/h5-9,13,18H,3-4,10-12,14H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: FKMMDIOINDIFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.8759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17872839
• LogD (pH = 7.4): 0.79166377
• Log P: 0.8111274
• 摩尔折射率: 108.2217 cm^3
• 极化性: 41.676422 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.57
• LOG S: -3.93
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8