N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 572697
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C23H22N4O2/c1-17-24-13-15-27(17)14-12-20(18-8-4-2-5-9-18)25-23(28)21-16-22(29-26-21)19-10-6-3-7-11-19/h2-11,13,15-16,20H,12,14H2,1H3,(H,25,28)
• InChIKey: HFLVXBLYRLQXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.84145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2265165
• LogD (pH = 7.4): 2.9944627
• Log P: 3.239376
• 摩尔折射率: 111.6462 cm^3
• 极化性: 43.40467 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.48
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7