methyl 2-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 540902
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-16-20(15-27-13-12-25-23(29)21(27)14-22(28)30-2)26-24(31-16)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,21H,12-15H2,1-2H3,(H,25,29)
• InChIKey: JWNOSQZWGPOTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.644163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.486247
• LogD (pH = 7.4): 2.6038737
• Log P: 2.605601
• 摩尔折射率: 126.3083 cm^3
• 极化性: 46.794777 Å^3
• 极化表面积: 84.67 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: 3.75
• LOG S: -3.07
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6