N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 667558
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(onc1C1CC1)C(NC(=O)c1c(nc2c(c1)CCC2)OC)C(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1onc(n1)C1CC1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-10(2)15(19-22-16(23-26-19)11-7-8-11)21-17(24)13-9-12-5-4-6-14(12)20-18(13)25-3/h9-11,15H,4-8H2,1-3H3,(H,21,24)
• InChIKey: PEFWGFLEGLLCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3999758
• LogD (pH = 7.4): 3.4005117
• Log P: 3.4005196
• 摩尔折射率: 97.1791 cm^3
• 极化性: 36.268734 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6