N-[2-(2-hydroxyethoxy)ethyl]-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 549365
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: N1(C(=O)c2ncsc2)C(c2sc(C(=O)NCCOCCO)cc2)CCC1
• Canonical SMILES: OCCOCCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cscn1
• InChI: InChI=1S/C17H21N3O4S2/c21-7-9-24-8-5-18-16(22)15-4-3-14(26-15)13-2-1-6-20(13)17(23)12-10-25-11-19-12/h3-4,10-11,13,21H,1-2,5-9H2,(H,18,22)
• InChIKey: SAVQTWVEDGZWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-5-[1-(1,3-thiazol-4-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.893439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8884782
• LogD (pH = 7.4): 0.8884785
• Log P: 0.88847864
• 摩尔折射率: 99.5749 cm^3
• 极化性: 37.539825 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.57
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8