8-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylquinoline-2-carboxamide

• ChemBase编号: 626570
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: n1c(C(=O)N(CC2(CO)CCOCC2)C)ccc2c1c(F)ccc2
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C18H21FN2O3/c1-21(11-18(12-22)7-9-24-10-8-18)17(23)15-6-5-13-3-2-4-14(19)16(13)20-15/h2-6,22H,7-12H2,1H3
• InChIKey: GAWJGPGVVQAYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylquinoline-2-carboxamide
• 别名: 8-fluoro-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4764616
• LogD (pH = 7.4): 1.4764616
• Log P: 1.4764616
• 摩尔折射率: 88.1618 cm^3
• 极化性: 34.76778 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4