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

• ChemBase编号: 453634
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)CC1N(CC(C)C)CCNC1=O)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)C
• InChI: InChI=1S/C19H26ClN5O2/c1-12(2)10-25-7-6-21-19(27)16(25)9-18(26)24(3)11-17-22-14-5-4-13(20)8-15(14)23-17/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: IBPWTLOJWNMVKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.367501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56217766
• LogD (pH = 7.4): 1.0985934
• Log P: 1.4129688
• 摩尔折射率: 104.3666 cm^3
• 极化性: 41.82882 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: 3.02
• LOG S: -1.71
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5