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

• ChemBase编号: 830798
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-24-13-19(10-6-11-19)18(23)22-12-5-9-15(22)17-20-16(21-25-17)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
• InChIKey: VOOQGLQVBJUQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.147796
• LogD (pH = 7.4): 3.147796
• Log P: 3.147796
• 摩尔折射率: 104.5395 cm^3
• 极化性: 36.421177 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.28
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5