1-[(5-methylfuran-2-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 486013
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(o1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H21N3O2S/c1-14-4-9-17(25-14)11-23-10-2-3-19(23)20(24)22-16-7-5-15(6-8-16)18-12-26-13-21-18/h4-9,12-13,19H,2-3,10-11H2,1H3,(H,22,24)
• InChIKey: HFUNYTQEOJDLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-2-furyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.065124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7177799
• LogD (pH = 7.4): 3.1931515
• Log P: 3.396358
• 摩尔折射率: 103.7621 cm^3
• 极化性: 40.30966 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5