3-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 352218
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2nc(oc2C)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1n[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-15-19(14-28-13-5-8-20(28)21-25-23(29)27-26-21)24-22(30-15)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H2,25,26,27,29)
• InChIKey: ZYENUVYXOBOIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.385029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1097069
• LogD (pH = 7.4): 3.5175242
• Log P: 3.568787
• 摩尔折射率: 124.0682 cm^3
• 极化性: 45.3312 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.01
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5