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

• ChemBase编号: 550672
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-2-25(18-8-9-18)21(26)19-16-27-20(22-19)15-24-12-10-23(11-13-24)14-17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3
• InChIKey: JVDNNQBWOQWHEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11677727
• LogD (pH = 7.4): 1.570583
• Log P: 2.0075083
• 摩尔折射率: 105.7594 cm^3
• 极化性: 40.589783 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7