N-(1H-1,3-benzodiazol-2-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 635385
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)c1sc(C2N(C(=O)CC)CCC2)cc1
• Canonical SMILES: CCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-2-17(24)23-11-5-8-14(23)15-9-10-16(26-15)18(25)22-19-20-12-6-3-4-7-13(12)21-19/h3-4,6-7,9-10,14H,2,5,8,11H2,1H3,(H2,20,21,22,25)
• InChIKey: BNFXPLXFXODDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-1H-benzimidazol-2-yl-5-(1-propionyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.986935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.414913
• LogD (pH = 7.4): 3.414358
• Log P: 3.4153512
• 摩尔折射率: 101.3013 cm^3
• 极化性: 39.2995 Å^3
• 极化表面积: 78.09 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: 2.01
• LOG S: -3.6
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4