N-benzyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 859075
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-26(15-18-7-3-2-4-8-18)23(29)20-17-30-22(25-20)16-27-11-13-28(14-12-27)21-10-6-5-9-19(21)24/h2-10,17H,11-16H2,1H3
• InChIKey: ABKDCVPEPFJTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-benzyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-benzyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-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): 3.027679
• LogD (pH = 7.4): 3.2159424
• Log P: 3.218958
• 摩尔折射率: 114.5145 cm^3
• 极化性: 42.82923 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.97
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6