1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 355879
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-3-20-17(23)14-7-8-22(10-14)11-16-12(2)24-18(21-16)13-5-4-6-15(19)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: RGOQLOGKOFWEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.342155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23054507
• LogD (pH = 7.4): 1.5411845
• Log P: 2.324373
• 摩尔折射率: 104.9384 cm^3
• 极化性: 36.954422 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.93
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5