5-(3-methoxyphenoxymethyl)-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 454036
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O4/c1-3-7-18(8-9-18)19-17(21)16-11-15(24-20-16)12-23-14-6-4-5-13(10-14)22-2/h4-6,10-11H,3,7-9,12H2,1-2H3,(H,19,21)
• InChIKey: IICLZRWDOAQMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(1-propylcyclopropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8403218
• LogD (pH = 7.4): 2.8403182
• Log P: 2.8403218
• 摩尔折射率: 89.494 cm^3
• 极化性: 34.133186 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.37
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8