5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

• ChemBase编号: 477015
• 分子式: C17H16N4O3S2
• 平均质量: 388.46394
• 单一同位素质量: 388.06638239
• SMILES: N1(C(=O)c2occc2)C(c2sc(C(=O)Nc3sc(nn3)C)cc2)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccco1
• InChI: InChI=1S/C17H16N4O3S2/c1-10-19-20-17(25-10)18-15(22)14-7-6-13(26-14)11-4-2-8-21(11)16(23)12-5-3-9-24-12/h3,5-7,9,11H,2,4,8H2,1H3,(H,18,20,22)
• InChIKey: WTVSKQADTMEXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2-furoyl)-2-pyrrolidinyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.8369055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2408977
• LogD (pH = 7.4): 2.226282
• Log P: 2.2410889
• 摩尔折射率: 100.5972 cm^3
• 极化性: 36.406208 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.46
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4