(2S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 316352
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnc(o1)CC)CN1[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC[C@H]1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H24N6O2/c1-3-18-23-24-19(28-18)13-25-11-4-5-17(25)20(27)22-15-6-8-16(9-7-15)26-12-10-21-14(26)2/h6-10,12,17H,3-5,11,13H2,1-2H3,(H,22,27)/t17-/m0/s1
• InChIKey: ZMBVYUMTKNARGH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.551033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19048236
• LogD (pH = 7.4): 1.0651566
• Log P: 1.2091175
• 摩尔折射率: 117.9582 cm^3
• 极化性: 40.532158 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.91
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6