2-(2,5-dimethylphenoxy)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 574049
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(onc1CNC(=O)C(Oc1c(ccc(c1)C)C)C)c1occc1
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1noc(n1)c1ccco1)C)C
• InChI: InChI=1S/C18H19N3O4/c1-11-6-7-12(2)15(9-11)24-13(3)17(22)19-10-16-20-18(25-21-16)14-5-4-8-23-14/h4-9,13H,10H2,1-3H3,(H,19,22)
• InChIKey: PQVSRJULYBWXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.168786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3926778
• LogD (pH = 7.4): 3.392671
• Log P: 3.392678
• 摩尔折射率: 102.1329 cm^3
• 极化性: 35.006138 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6