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

• ChemBase编号: 710261
• 分子式: C16H16ClN3O2S
• 平均质量: 349.83514
• 单一同位素质量: 349.06517545
• SMILES: C1(C(=O)N(Cc2nccs2)C)ON=C(C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1ON=C(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN3O2S/c1-20(10-15-18-6-7-23-15)16(21)14-9-12(19-22-14)8-11-4-2-3-5-13(11)17/h2-7,14H,8-10H2,1H3
• InChIKey: DWKFVFZNVMATMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.349727
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.656175
• LogD (pH = 7.4): 2.6572146
• Log P: 2.657228
• 摩尔折射率: 88.7593 cm^3
• 极化性: 34.41802 Å^3
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.69
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 5