5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 655959
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)c2occc2)C(c2sc(C(=O)NCCc3nc[nH]c3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccco1)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H20N4O3S/c24-18(21-8-7-13-11-20-12-22-13)17-6-5-16(27-17)14-3-1-9-23(14)19(25)15-4-2-10-26-15/h2,4-6,10-12,14H,1,3,7-9H2,(H,20,22)(H,21,24)
• InChIKey: RBWVOTRAFMFXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(2-furoyl)-2-pyrrolidinyl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.043893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.776549
• LogD (pH = 7.4): 1.5136209
• Log P: 1.5656474
• 摩尔折射率: 101.5382 cm^3
• 极化性: 37.94257 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6