5-[1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)thiophene-2-carboxamide

• ChemBase编号: 661406
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: C(=O)(c1c(occ1)C)N1C(c2sc(C(=O)Nc3ccc(cc3)C)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccoc1C
• InChI: InChI=1S/C22H22N2O3S/c1-14-5-7-16(8-6-14)23-21(25)20-10-9-19(28-20)18-4-3-12-24(18)22(26)17-11-13-27-15(17)2/h5-11,13,18H,3-4,12H2,1-2H3,(H,23,25)
• InChIKey: UZHYCUBTVVVKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methylfuran-3-carbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)thiophene-2-carboxamide
• 别名: 5-[1-(2-methyl-3-furoyl)-2-pyrrolidinyl]-N-(4-methylphenyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.431928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4517097
• LogD (pH = 7.4): 4.451706
• Log P: 4.4517097
• 摩尔折射率: 111.6654 cm^3
• 极化性: 41.087757 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.44
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4