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

• ChemBase编号: 691791
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1CCC(=O)N1CC(CC1)COCCC)c1ccccc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-12-24-14-15-10-11-22(13-15)18(23)9-8-17-20-19(21-25-17)16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3
• InChIKey: FBFCUYUCQGCLPU-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-(propoxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[3-(propoxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-oxo-3-[3-(propoxymethyl)-1-pyrrolidinyl]propyl}-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): 2.642062
• LogD (pH = 7.4): 2.6420622
• Log P: 2.6420622
• 摩尔折射率: 106.9011 cm^3
• 极化性: 37.14635 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8