N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 760773
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nonc1C)CN(C(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-15-17(23-28-22-15)14-24(2)19(26)13-18-20(27)21-10-12-25(18)11-6-9-16-7-4-3-5-8-16/h3-9,18H,10-14H2,1-2H3,(H,21,27)/b9-6+
• InChIKey: GIVMDTCREKBLOK-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.715314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26788455
• LogD (pH = 7.4): 0.32480314
• Log P: 0.34127238
• 摩尔折射率: 106.9512 cm^3
• 极化性: 40.124004 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.4
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7