2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N-methylpropanamide

• ChemBase编号: 626416
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: c1(C(=O)N(C(C(=O)NC)C)C)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CNC(=O)C(N(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C)C
• InChI: InChI=1S/C20H26FN5O3/c1-14(19(27)22-2)24(3)20(28)16-13-29-18(23-16)12-25-8-10-26(11-9-25)17-7-5-4-6-15(17)21/h4-7,13-14H,8-12H2,1-3H3,(H,22,27)
• InChIKey: BWEYMGMWOPCRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N-methylpropanamide
• IUPAC传统名: 2-[1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N-methylpropanamide
• 别名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-[1-methyl-2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.477543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76684403
• LogD (pH = 7.4): 0.9549533
• Log P: 0.9579659
• 摩尔折射率: 107.1993 cm^3
• 极化性: 40.05527 Å^3
• 极化表面积: 81.92 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: 1
• Log P: -0.46
• LOG S: -3.06
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 6