1-(furan-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 357219
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3cocc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1cocc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-21-9-11-24(15)18-6-4-17(5-7-18)22-20(25)19-3-2-10-23(19)13-16-8-12-26-14-16/h4-9,11-12,14,19H,2-3,10,13H2,1H3,(H,22,25)
• InChIKey: TWQIKKMGZPTLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-furylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.551134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12580317
• LogD (pH = 7.4): 2.1464913
• Log P: 2.4711564
• 摩尔折射率: 111.1514 cm^3
• 极化性: 38.673557 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.28
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5