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

• ChemBase编号: 371273
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: C1(=NOC(C1)C(=O)NCc1nc(cs1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NCc1scc(n1)C
• InChI: InChI=1S/C22H21N3O2S/c1-15-14-28-20(24-15)13-23-22(26)19-12-18(25-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19,21H,12-13H2,1H3,(H,23,26)
• InChIKey: ZNBNCTFPJFTWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6351204
• LogD (pH = 7.4): 3.6376336
• Log P: 3.6376677
• 摩尔折射率: 108.3188 cm^3
• 极化性: 41.992588 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: 3.83
• LOG S: -5.17
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 6