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

• ChemBase编号: 834536
• 分子式: C19H16FN3O2S2
• 平均质量: 401.4776432
• 单一同位素质量: 401.06679699
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C19H16FN3O2S2/c20-13-5-3-12(4-6-13)8-14-9-15(25-23-14)10-21-18(24)16-11-27-19(22-16)17-2-1-7-26-17/h1-7,11,15H,8-10H2,(H,21,24)
• InChIKey: SYMQKXUAWIANEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.670586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1902895
• LogD (pH = 7.4): 4.1914544
• Log P: 4.1914697
• 摩尔折射率: 112.1396 cm^3
• 极化性: 39.13023 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: 4.44
• LOG S: -6.54
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 6