N-cyclopentyl-3-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 726741
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(C(=O)N(Cc2cscc2)C2CCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CCCC1)Cc1cscc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-13(2)9-15-10-17(22-19-15)18(21)20(16-5-3-4-6-16)11-14-7-8-23-12-14/h7-8,10,12-13,16H,3-6,9,11H2,1-2H3
• InChIKey: XSDPRJNJQADCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-3-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-cyclopentyl-3-isobutyl-N-(3-thienylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9788947
• LogD (pH = 7.4): 3.9788954
• Log P: 3.9788954
• 摩尔折射率: 92.7489 cm^3
• 极化性: 35.019283 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6