N-(4-hydroxyphenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 389844
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)C(C)C)C(c2sc(C(=O)Nc3ccc(cc3)O)cc2)CCC1
• Canonical SMILES: Oc1ccc(cc1)NC(=O)c1ccc(s1)C1CCCN1C(=O)C(C)C
• InChI: InChI=1S/C19H22N2O3S/c1-12(2)19(24)21-11-3-4-15(21)16-9-10-17(25-16)18(23)20-13-5-7-14(22)8-6-13/h5-10,12,15,22H,3-4,11H2,1-2H3,(H,20,23)
• InChIKey: IRVGODXFDYXGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxyphenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(4-hydroxyphenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(4-hydroxyphenyl)-5-(1-isobutyryl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.425564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6842124
• LogD (pH = 7.4): 3.6802127
• Log P: 3.684264
• 摩尔折射率: 99.4729 cm^3
• 极化性: 37.440887 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4