5-[1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 667391
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H16FN3O2S/c20-12-4-1-3-11-6-7-13(22-17(11)12)19(25)23-10-2-5-14(23)15-8-9-16(26-15)18(21)24/h1,3-4,6-9,14H,2,5,10H2,(H2,21,24)
• InChIKey: XIMFJBWJZMNOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(8-fluoro-2-quinolinyl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.043444
• LogD (pH = 7.4): 3.0434442
• Log P: 3.043444
• 摩尔折射率: 96.2717 cm^3
• 极化性: 37.204613 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.490461

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3