3-[(3-chlorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 679732
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: C1(C(=O)NC(Cc2sccc2)C)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)C1ON=C(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O2S/c1-12(8-16-6-3-7-24-16)20-18(22)17-11-15(21-23-17)10-13-4-2-5-14(19)9-13/h2-7,9,12,17H,8,10-11H2,1H3,(H,20,22)
• InChIKey: MFMTZSGDDCILHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-[1-methyl-2-(2-thienyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1979265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3172455
• LogD (pH = 7.4): 4.3196793
• Log P: 4.3197103
• 摩尔折射率: 95.5013 cm^3
• 极化性: 37.092308 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.81
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6