7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 862380
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1nccs1
• InChI: InChI=1S/C17H16FN3O2S/c1-11-8-14(13-3-2-12(18)9-15(13)20-11)17(23)21(5-6-22)10-16-19-4-7-24-16/h2-4,7-9,22H,5-6,10H2,1H3
• InChIKey: FRZYZFYCRIURAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-(2-hydroxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4679973
• LogD (pH = 7.4): 1.4692789
• Log P: 1.4692954
• 摩尔折射率: 89.0993 cm^3
• 极化性: 34.74262 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.11
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5