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

• ChemBase编号: 328046
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H20FN3O2S/c23-17-8-4-7-16(9-17)10-18-12-19(28-26-18)13-24-22(27)20-14-29-21(25-20)11-15-5-2-1-3-6-15/h1-9,14,19H,10-13H2,(H,24,27)
• InChIKey: GPWPADBFZLZZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.346077
• LogD (pH = 7.4): 4.346945
• Log P: 4.346956
• 摩尔折射率: 109.3107 cm^3
• 极化性: 41.485157 Å^3
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.7
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 7