1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 386342
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCC2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C19H25N3O2S/c1-14-17(20-18(24-14)16-6-11-25-13-16)12-21-9-4-15(5-10-21)19(23)22-7-2-3-8-22/h6,11,13,15H,2-5,7-10,12H2,1H3
• InChIKey: ZEUBSFFBBLEMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.057752714
• LogD (pH = 7.4): 1.6281183
• Log P: 2.062097
• 摩尔折射率: 109.6835 cm^3
• 极化性: 38.553898 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4