N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 390612
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-6-4-5-7-15(13)11-24-9-8-20-19(26)16(24)10-18(25)23(3)12-17-22-21-14(2)27-17/h4-7,16H,8-12H2,1-3H3,(H,20,26)
• InChIKey: IJWVVCWERJVNPO-UHFFFAOYSA-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-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.600967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6156836
• LogD (pH = 7.4): -0.4604268
• Log P: -0.37923834
• 摩尔折射率: 101.9272 cm^3
• 极化性: 38.38209 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: 0.09
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6