2-{5-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 785725
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc3c(cc2)CCC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H20N4O2/c26-21(16-10-9-14-5-3-6-15(14)13-16)25-12-4-8-18(25)20-23-19(24-27-20)17-7-1-2-11-22-17/h1-2,7,9-11,13,18H,3-6,8,12H2
• InChIKey: QOTYIICDDQSCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.942599
• LogD (pH = 7.4): 3.942599
• Log P: 3.942599
• 摩尔折射率: 112.5352 cm^3
• 极化性: 38.53359 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 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: -3.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3