6-(3-fluorophenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 780386
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: n1c(scc1CN(C(=O)c1cnc(c2cc(F)ccc2)cc1)C)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C20H20FN3OS/c1-13(2)19-23-17(12-26-19)11-24(3)20(25)15-7-8-18(22-10-15)14-5-4-6-16(21)9-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: GDFQCOAFCXXSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpyridine-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.059066
• LogD (pH = 7.4): 4.060648
• Log P: 4.060668
• 摩尔折射率: 100.6944 cm^3
• 极化性: 39.35514 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5