2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 423756
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N6O2/c1-3-29-10-9-24-21(29)16-26(2)23(30)20-18-31-22(25-20)17-28-13-11-27(12-14-28)15-19-7-5-4-6-8-19/h4-10,18H,3,11-17H2,1-2H3
• InChIKey: OOLGNGBZMMPCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2137567
• LogD (pH = 7.4): 0.9912075
• Log P: 1.4447894
• 摩尔折射率: 120.3393 cm^3
• 极化性: 45.806995 Å^3
• 极化表面积: 70.64 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.18
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 7