N-cyclopentyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 536228
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H20N2O4/c1-21-13-7-4-8-14(9-13)22-11-16-19-15(10-23-16)17(20)18-12-5-2-3-6-12/h4,7-10,12H,2-3,5-6,11H2,1H3,(H,18,20)
• InChIKey: QLEMXONZHMXDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-cyclopentyl-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2123027
• LogD (pH = 7.4): 2.2122984
• Log P: 2.2123027
• 摩尔折射率: 83.6497 cm^3
• 极化性: 32.29544 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.78
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5