1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 862422
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C2N(C(=O)CCc3nc(no3)c3ccccc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-12-17(21-26-20-12)14-8-5-11-23(14)16(24)10-9-15-19-18(22-25-15)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
• InChIKey: XYFNWCHCHLHGEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2133865
• LogD (pH = 7.4): 2.2133868
• Log P: 2.2133868
• 摩尔折射率: 105.3736 cm^3
• 极化性: 35.60407 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5