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

• ChemBase编号: 836583
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nocc1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-27(17-21-11-14-31-26-21)23(29)15-22-24(30)25-12-13-28(22)16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-11,14,22H,12-13,15-17H2,1H3,(H,25,30)
• InChIKey: JVYIAWXIRYJPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.735079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8832528
• LogD (pH = 7.4): 1.9577934
• Log P: 2.022912
• 摩尔折射率: 118.2487 cm^3
• 极化性: 46.630497 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.86
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7