5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-(3-hydroxyphenyl)thiophene-2-carboxamide

• ChemBase编号: 413769
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(c2sc(C(=O)Nc3cc(O)ccc3)cc2)CCC1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C21H24N2O3S/c1-2-3-4-10-20(25)23-13-6-9-17(23)18-11-12-19(27-18)21(26)22-15-7-5-8-16(24)14-15/h3-5,7-8,11-12,14,17,24H,2,6,9-10,13H2,1H3,(H,22,26)/b4-3+
• InChIKey: IVUWMVGPKYDVIE-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-(3-hydroxyphenyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}-N-(3-hydroxyphenyl)thiophene-2-carboxamide
• 别名: 5-{1-[(3E)-3-hexenoyl]-2-pyrrolidinyl}-N-(3-hydroxyphenyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.226664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.112981
• LogD (pH = 7.4): 4.106676
• Log P: 4.113062
• 摩尔折射率: 109.818 cm^3
• 极化性: 40.872025 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6