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

• ChemBase编号: 717894
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1)C(=O)CCc1occc1
• Canonical SMILES: O=C(C1CCCN1C(=O)CCc1ccco1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H24N4O3/c1-16-23-12-14-25(16)18-8-6-17(7-9-18)24-22(28)20-5-2-13-26(20)21(27)11-10-19-4-3-15-29-19/h3-4,6-9,12,14-15,20H,2,5,10-11,13H2,1H3,(H,24,28)
• InChIKey: HGONKWRSAWZEJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.513779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.064395
• LogD (pH = 7.4): 1.8823645
• Log P: 2.0165796
• 摩尔折射率: 120.1644 cm^3
• 极化性: 42.046085 Å^3
• 极化表面积: 80.37 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: 2.45
• LOG S: -5.11
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6