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

• ChemBase编号: 316547
• 分子式: C16H16FN3O2S
• 平均质量: 333.3805432
• 单一同位素质量: 333.09472599
• SMILES: c1(nc(sc1)C)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H16FN3O2S/c1-10-19-15(9-23-10)16(21)18-8-14-7-13(20-22-14)6-11-3-2-4-12(17)5-11/h2-5,9,14H,6-8H2,1H3,(H,18,21)
• InChIKey: PNGCHVRQKQYHKL-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.610839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5115998
• LogD (pH = 7.4): 2.512603
• Log P: 2.512616
• 摩尔折射率: 84.5888 cm^3
• 极化性: 31.964556 Å^3
• 极化表面积: 63.58 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: 2.95
• LOG S: -5.05
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5