N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-cyclopropyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 341372
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O3/c17-13-5-1-11(2-6-13)9-21-8-7-18-16(20)14-15(12-3-4-12)22-10-19-14/h1-2,5-6,10,12H,3-4,7-9H2,(H,18,20)
• InChIKey: OUQXNKHMBVQSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-cyclopropyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-cyclopropyl-1,3-oxazole-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-5-cyclopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2801769
• LogD (pH = 7.4): 2.2801766
• Log P: 2.2801769
• 摩尔折射率: 83.1745 cm^3
• 极化性: 31.605665 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.72
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7