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

• ChemBase编号: 357518
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(C1C(=O)NCCN1C/C=C/c1ccccc1)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-15-22-23-18(28-15)14-24(2)19(26)13-17-20(27)21-10-12-25(17)11-6-9-16-7-4-3-5-8-16/h3-9,17H,10-14H2,1-2H3,(H,21,27)/b9-6+
• InChIKey: FRYOUSGCXKYDJM-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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: 13.570049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8877986
• LogD (pH = 7.4): -0.29901412
• Log P: -0.28274405
• 摩尔折射率: 107.2046 cm^3
• 极化性: 40.12023 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: 0.22
• LOG S: -1.67
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7