5-[(4-ethylpiperazin-1-yl)methyl]-N-[1-(4-fluorophenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 643044
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(C(=O)N(C(c2ccc(cc2)F)C)C)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(C(c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H27FN4O2/c1-4-24-9-11-25(12-10-24)14-18-13-19(22-27-18)20(26)23(3)15(2)16-5-7-17(21)8-6-16/h5-8,13,15H,4,9-12,14H2,1-3H3
• InChIKey: HZVBUVVNOHCNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[1-(4-fluorophenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[1-(4-fluorophenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09286192
• LogD (pH = 7.4): 1.8238816
• Log P: 2.3707094
• 摩尔折射率: 104.4665 cm^3
• 极化性: 39.158604 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: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.99
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6