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

• ChemBase编号: 507447
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-15(10-21-7-6-13(9-21)16(22)19-2)20-17(23-11)12-4-3-5-14(18)8-12/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: KWCAWBQWCUPWMA-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-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.377429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63647723
• LogD (pH = 7.4): 1.1372532
• Log P: 1.967565
• 摩尔折射率: 100.1898 cm^3
• 极化性: 35.11613 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.04
• LOG S: -3.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4