5-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 650625
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(nc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-11(2)16-21-18(26-22-16)15-8-5-9-23(15)19(24)13-10-12-6-4-7-14(12)20-17(13)25-3/h10-11,15H,4-9H2,1-3H3
• InChIKey: ZQFQXOAUOLTNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.257191
• LogD (pH = 7.4): 3.2577138
• Log P: 3.2577205
• 摩尔折射率: 97.6748 cm^3
• 极化性: 36.268604 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4