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

• ChemBase编号: 338286
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: C1(C(=O)N(C(c2nccs2)C)C)ON=C(C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2S/c1-16(22-24-13-14-29-22)26(2)23(27)20-15-19(25-28-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,20-21H,15H2,1-2H3
• InChIKey: NHMMUWIIBHDWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.296405
• LogD (pH = 7.4): 4.2987084
• Log P: 4.298738
• 摩尔折射率: 113.1179 cm^3
• 极化性: 43.917126 Å^3
• 极化表面积: 54.79 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: 0
• Log P: 4.06
• LOG S: -3.82
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 6