3-(3-methoxyphenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 681874
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H22N4O3/c1-27-16-7-4-6-15(14-16)10-11-19(26)25-13-5-9-18(25)21-23-20(24-28-21)17-8-2-3-12-22-17/h2-4,6-8,12,14,18H,5,9-11,13H2,1H3
• InChIKey: QSWXKTLDIAJGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2938232
• LogD (pH = 7.4): 3.2938232
• Log P: 3.2938232
• 摩尔折射率: 114.7696 cm^3
• 极化性: 40.315228 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6