3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 525271
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: n1c(csc1CCNC(=O)C1ON=C(C1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2S/c26-22(20-14-18(25-27-20)13-16-7-3-1-4-8-16)23-12-11-21-24-19(15-28-21)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,23,26)
• InChIKey: MMGMOFRROJCJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.866041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.094697
• LogD (pH = 7.4): 4.0995336
• Log P: 4.0995955
• 摩尔折射率: 108.5214 cm^3
• 极化性: 43.434647 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: 4.4
• LOG S: -5.53
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 7