8-fluoro-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 483876
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c(C(=O)N(Cc2cnccc2)CCOC)ccc2c1c(F)ccc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1cccnc1
• InChI: InChI=1S/C19H18FN3O2/c1-25-11-10-23(13-14-4-3-9-21-12-14)19(24)17-8-7-15-5-2-6-16(20)18(15)22-17/h2-9,12H,10-11,13H2,1H3
• InChIKey: MCLPLVUTEAVICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-(2-methoxyethyl)-N-(3-pyridinylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3450089
• LogD (pH = 7.4): 2.416261
• Log P: 2.4172704
• 摩尔折射率: 92.1947 cm^3
• 极化性: 36.187366 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.34
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6