3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 463172
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(noc1CCC(=O)NCC1CN(c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-20(11-12-21-24-22(25-28-21)18-7-3-1-4-8-18)23-15-17-13-14-26(16-17)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,23,27)
• InChIKey: IXOMUQPUAFAFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.563083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5278327
• LogD (pH = 7.4): 3.6773973
• Log P: 3.6796799
• 摩尔折射率: 120.2059 cm^3
• 极化性: 41.660637 Å^3
• 极化表面积: 71.26 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: 3.24
• LOG S: -4.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7