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

• ChemBase编号: 496077
• 分子式: C18H17FN2O2S
• 平均质量: 344.4031832
• 单一同位素质量: 344.09947701
• SMILES: n1c(C(=O)N(Cc2cscc2)CCOC)ccc2c1c(F)ccc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccsc1
• InChI: InChI=1S/C18H17FN2O2S/c1-23-9-8-21(11-13-7-10-24-12-13)18(22)16-6-5-14-3-2-4-15(19)17(14)20-16/h2-7,10,12H,8-9,11H2,1H3
• InChIKey: WOLJMOJQHNBSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.4153848
• LogD (pH = 7.4): 3.4153848
• Log P: 3.4153848
• 摩尔折射率: 91.4574 cm^3
• 极化性: 35.74731 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.06
• LOG S: -4.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0