1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 591733
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c20-15-3-1-2-4-17(15)24-9-7-23(8-10-24)12-18-22-16(13-27-18)19(26)25-6-5-14(21)11-25/h1-4,13-14H,5-12,21H2
• InChIKey: GSYSTAXDEUOSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• 别名: 1-[(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5205302
• LogD (pH = 7.4): -1.3017625
• Log P: 0.64570296
• 摩尔折射率: 100.4183 cm^3
• 极化性: 37.763115 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 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: -2.84
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4