N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 328796
• 分子式: C16H16FN3O2S2
• 平均质量: 365.4455432
• 单一同位素质量: 365.06679699
• SMILES: c1(nc(sc1)SC)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O2S2/c1-23-16-19-14(9-24-16)15(21)18-8-13-7-12(20-22-13)6-10-3-2-4-11(17)5-10/h2-5,9,13H,6-8H2,1H3,(H,18,21)
• InChIKey: YEBPMBKFJJHPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.211119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7014916
• LogD (pH = 7.4): 3.7020116
• Log P: 3.7020185
• 摩尔折射率: 92.3803 cm^3
• 极化性: 35.120377 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 3.25
• LOG S: -5.7
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5