5-[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 627729
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)C2CC(OCC2)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2)13-15(10-12-25-20)19(24)23-11-6-9-16(23)18-21-17(22-26-18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3
• InChIKey: KQQBYQBQYIGZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-2-pyrrolidinyl}-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): 2.9798903
• LogD (pH = 7.4): 2.979892
• Log P: 2.979892
• 摩尔折射率: 109.3201 cm^3
• 极化性: 38.259796 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.9
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3