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

• ChemBase编号: 391233
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: n1c(onc1CNC(=O)c1c(nc2c(c1)CCC2)OC)c1occc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H16N4O4/c1-23-16-11(8-10-4-2-5-12(10)19-16)15(22)18-9-14-20-17(25-21-14)13-6-3-7-24-13/h3,6-8H,2,4-5,9H2,1H3,(H,18,22)
• InChIKey: HZJBJPNYHIFHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.025103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1851072
• LogD (pH = 7.4): 2.1856449
• Log P: 2.1856525
• 摩尔折射率: 99.3422 cm^3
• 极化性: 33.224094 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.64
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 5