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

• ChemBase编号: 594031
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C24H27N5O3/c1-17-21(27-32-26-17)16-28(2)23(30)14-22-24(31)25-12-13-29(22)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,22H,12-16H2,1-2H3,(H,25,31)
• InChIKey: VRCAQDBZBFMXLE-UHFFFAOYSA-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-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.726607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28506324
• LogD (pH = 7.4): 1.320109
• Log P: 1.3785821
• 摩尔折射率: 121.7688 cm^3
• 极化性: 47.521114 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: 3.14
• LOG S: -1.7
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7