N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 495608
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)7-9-26-10-8-22-21(28)18(26)12-20(27)25(4)13-19-23-16-6-5-15(3)11-17(16)24-19/h5-7,11,18H,8-10,12-13H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: ASMQGEFOLAFUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.738294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07585675
• LogD (pH = 7.4): 1.3762046
• Log P: 1.4392884
• 摩尔折射率: 109.977 cm^3
• 极化性: 43.319706 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.18
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6