N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 387497
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)8-15-10-17(24-22-15)19(23)20-11-16-12-25-18(21-16)9-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: PYFHDBIFJJDOML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.283661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.317342
• LogD (pH = 7.4): 3.3176894
• Log P: 3.3177447
• 摩尔折射率: 98.182 cm^3
• 极化性: 37.019188 Å^3
• 极化表面积: 68.02 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: 3.07
• LOG S: -4.41
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7