N-[3-(cyclopentyloxy)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 739682
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCOC1CCCC1
• InChI: InChI=1S/C18H21FN2O2/c19-15-8-3-5-13-9-10-16(21-17(13)15)18(22)20-11-4-12-23-14-6-1-2-7-14/h3,5,8-10,14H,1-2,4,6-7,11-12H2,(H,20,22)
• InChIKey: XVJNNVAABVNBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-8-fluoroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.025826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1014552
• LogD (pH = 7.4): 3.1014552
• Log P: 3.1014552
• 摩尔折射率: 86.1209 cm^3
• 极化性: 34.132572 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6