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

• ChemBase编号: 723666
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(noc1CCC(=O)N1CC(C1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18(23-12-16(13-23)15-7-4-10-20-11-15)9-8-17-21-19(22-25-17)14-5-2-1-3-6-14/h1-7,10-11,16H,8-9,12-13H2
• InChIKey: DAPAKQOGQINEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0506163
• LogD (pH = 7.4): 2.1346965
• Log P: 2.1359093
• 摩尔折射率: 104.2857 cm^3
• 极化性: 35.936066 Å^3
• 极化表面积: 72.12 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: 2.14
• LOG S: -2.17
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5