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

• ChemBase编号: 502066
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)c2oc(cc2)OC)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H22N4O4/c1-14-22-11-13-24(14)16-7-5-15(6-8-16)23-20(26)17-4-3-12-25(17)21(27)18-9-10-19(28-2)29-18/h5-11,13,17H,3-4,12H2,1-2H3,(H,23,26)
• InChIKey: UKYPSJXRIYPCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(5-methoxy-2-furoyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.384457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7271881
• LogD (pH = 7.4): 1.5451577
• Log P: 1.6793728
• 摩尔折射率: 117.0745 cm^3
• 极化性: 40.701107 Å^3
• 极化表面积: 89.6 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.35
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4