8-fluoro-N-[1-(methoxymethyl)cyclopentyl]quinoline-2-carboxamide

• ChemBase编号: 628000
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: n1c(C(=O)NC2(COC)CCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H19FN2O2/c1-22-11-17(9-2-3-10-17)20-16(21)14-8-7-12-5-4-6-13(18)15(12)19-14/h4-8H,2-3,9-11H2,1H3,(H,20,21)
• InChIKey: RMQCACKBDNJNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(methoxymethyl)cyclopentyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(methoxymethyl)cyclopentyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(methoxymethyl)cyclopentyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.192972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.965264
• LogD (pH = 7.4): 2.965264
• Log P: 2.965264
• 摩尔折射率: 81.1451 cm^3
• 极化性: 32.29293 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.45
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4