2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 844682
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-25(27-22-15-21(22)20-9-5-2-6-10-20)23-18-31-24(26-23)17-29-13-11-28(12-14-29)16-19-7-3-1-4-8-19/h1-10,18,21-22H,11-17H2,(H,27,30)/t21-,22+/m0/s1
• InChIKey: VQNVJFVMYVGEBM-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.357067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8013424
• LogD (pH = 7.4): 2.4887564
• Log P: 2.925801
• 摩尔折射率: 120.6807 cm^3
• 极化性: 46.502064 Å^3
• 极化表面积: 61.61 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: 3.58
• LOG S: -4.07
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7