N-ethyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 563277
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)NCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-4-20-18(23)15-9-10-22(11-15)12-17-14(3)24-19(21-17)16-8-6-5-7-13(16)2/h5-8,15H,4,9-12H2,1-3H3,(H,20,23)
• InChIKey: MJXXQHYGCOIVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35269505
• LogD (pH = 7.4): 1.4205083
• Log P: 2.2337496
• 摩尔折射率: 105.1748 cm^3
• 极化性: 36.84778 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: 2.23
• LOG S: -3.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5