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

• ChemBase编号: 783768
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CCC(=O)N1C(c2onc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13-12-16(25-21-13)15-8-5-11-23(15)18(24)10-9-17-20-19(22-26-17)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
• InChIKey: QEQYCOPPSQQADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]-3-oxopropyl}-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): 2.5326595
• LogD (pH = 7.4): 2.5326638
• Log P: 2.5326638
• 摩尔折射率: 106.7696 cm^3
• 极化性: 36.44432 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5