1-(8-fluoroquinoline-2-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 841043
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: n1c(C(=O)N2CCC(O)(CO)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H19FN2O3/c18-13-4-1-3-12-5-6-14(19-15(12)13)16(22)20-9-2-7-17(23,11-21)8-10-20/h1,3-6,21,23H,2,7-11H2
• InChIKey: VFEYOMCDFKHRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-fluoroquinoline-2-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(8-fluoroquinoline-2-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(8-fluoro-2-quinolinyl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0265341
• LogD (pH = 7.4): 1.026534
• Log P: 1.0265341
• 摩尔折射率: 83.2463 cm^3
• 极化性: 32.86081 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.71
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2