1-[(5-ethylfuran-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 622193
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3oc(cc3)CC)CCC2)cc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H26N4O2/c1-3-19-10-11-20(28-19)15-25-13-4-5-21(25)22(27)24-17-6-8-18(9-7-17)26-14-12-23-16(26)2/h6-12,14,21H,3-5,13,15H2,1-2H3,(H,24,27)
• InChIKey: SCIJQVKGULRBGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.55108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4310351
• LogD (pH = 7.4): 2.7551148
• Log P: 3.1132412
• 摩尔折射率: 120.7026 cm^3
• 极化性: 42.282284 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.54
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5