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

• ChemBase编号: 392822
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(C1ON=C(C1)CCc1ccccc1)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c1-13(17-19-10-11-24-17)21(2)18(22)16-12-15(20-23-16)9-8-14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12H2,1-2H3
• InChIKey: WTOMMOIAGAPGIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3346195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.061482
• LogD (pH = 7.4): 3.0664525
• Log P: 3.0665162
• 摩尔折射率: 93.0494 cm^3
• 极化性: 36.106823 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: 3.15
• LOG S: -2.74
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 6