5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 382954
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(Cc2nccs2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1nccs1)C
• InChI: InChI=1S/C19H16FN5OS/c1-25(12-18-21-8-9-27-18)17-7-4-14(11-22-17)19-23-16(24-26-19)10-13-2-5-15(20)6-3-13/h2-9,11H,10,12H2,1H3
• InChIKey: VRWFXEDGJKIARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.303138
• LogD (pH = 7.4): 4.3803983
• Log P: 4.3814816
• 摩尔折射率: 113.0716 cm^3
• 极化性: 38.06053 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.22
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6