1-(furan-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 559550
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cocc1
• Canonical SMILES: O=C(C1CCCN1Cc1cocc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H19N3O2S/c23-19(18-2-1-8-22(18)10-14-7-9-24-11-14)21-16-5-3-15(4-6-16)17-12-25-13-20-17/h3-7,9,11-13,18H,1-2,8,10H2,(H,21,23)
• InChIKey: BXJWNKTVHBLJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7542335
• LogD (pH = 7.4): 3.1273136
• Log P: 3.2767956
• 摩尔折射率: 98.7349 cm^3
• 极化性: 38.543125 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: 3.36
• LOG S: -3.41
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5