8-fluoro-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 388940
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: n1c(C(=O)N(Cc2nccs2)CCOC)ccc2c1c(F)ccc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1nccs1
• InChI: InChI=1S/C17H16FN3O2S/c1-23-9-8-21(11-15-19-7-10-24-15)17(22)14-6-5-12-3-2-4-13(18)16(12)20-14/h2-7,10H,8-9,11H2,1H3
• InChIKey: RSRSVWOVZMIAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-2-carboxamide
• 别名: 8-fluoro-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3667085
• LogD (pH = 7.4): 2.3668995
• Log P: 2.366902
• 摩尔折射率: 88.887 cm^3
• 极化性: 34.89716 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: 2.16
• LOG S: -3.56
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6