N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 604451
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C20H21FN4O2/c1-12-10-16(15-7-6-14(21)11-17(15)23-12)19(26)22-9-8-18-24-20(27-25-18)13-4-2-3-5-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,22,26)
• InChIKey: ZPOODPIDNGVCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.042849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4582253
• LogD (pH = 7.4): 3.4594772
• Log P: 3.4594932
• 摩尔折射率: 99.243 cm^3
• 极化性: 38.00137 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5