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

• ChemBase编号: 389599
• 分子式: C18H17ClN2O2S
• 平均质量: 360.85778
• 单一同位素质量: 360.06992647
• SMILES: c1(C(=O)NC(c2sccc2)CC)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1onc(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O2S/c1-2-15(17-8-5-9-24-17)20-18(22)16-11-13(21-23-16)10-12-6-3-4-7-14(12)19/h3-9,11,15H,2,10H2,1H3,(H,20,22)
• InChIKey: BYODYJNKCNGDJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.433653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4783144
• LogD (pH = 7.4): 4.4782796
• Log P: 4.4783154
• 摩尔折射率: 95.9161 cm^3
• 极化性: 36.183666 Å^3
• 极化表面积: 55.13 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: 4.88
• LOG S: -5.73
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5