2-methoxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 473847
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCOc1nonc1C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H18N4O4/c1-9-14(19-23-18-9)22-7-6-16-13(20)11-8-10-4-3-5-12(10)17-15(11)21-2/h8H,3-7H2,1-2H3,(H,16,20)
• InChIKey: GUEMRIUGZHOPHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.404373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1064545
• LogD (pH = 7.4): 1.1069928
• Log P: 1.1070001
• 摩尔折射率: 82.9381 cm^3
• 极化性: 30.400944 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.23
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6