5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 456684
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(on2)COC)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-23-11-15-18-14(20-24-15)10-22-9-5-8-13(22)17-19-16(21-25-17)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: XFWJVNUKFFJHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 5-(methoxymethyl)-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.706128
• LogD (pH = 7.4): 2.7958949
• Log P: 2.7971683
• 摩尔折射率: 102.8747 cm^3
• 极化性: 34.82898 Å^3
• 极化表面积: 90.31 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: 8
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.58
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6