N-(3-methoxypropyl)-5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 528043
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: s1c(C2N(Cc3nc([nH]c3)C)CCC2)ccc1C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-20-11-14(21-13)12-22-9-3-5-15(22)16-6-7-17(25-16)18(23)19-8-4-10-24-2/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UARWBCDIJJIQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(3-methoxypropyl)-5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.325551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46802574
• LogD (pH = 7.4): 1.1337718
• Log P: 1.3233682
• 摩尔折射率: 99.8558 cm^3
• 极化性: 38.085587 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8