2-[(4-benzylpiperazin-1-yl)methyl]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 490905
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H32N4O2/c30-25(26-9-8-22-15-20-6-7-21(22)14-20)23-18-31-24(27-23)17-29-12-10-28(11-13-29)16-19-4-2-1-3-5-19/h1-7,18,20-22H,8-17H2,(H,26,30)/t20-,21+,22-/m1/s1
• InChIKey: LIBHYZVTZYJTEN-BHIFYINESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.246652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62169695
• LogD (pH = 7.4): 2.3091178
• Log P: 2.74618
• 摩尔折射率: 123.1365 cm^3
• 极化性: 46.98646 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.68
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8