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

• ChemBase编号: 524203
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(noc1CCNC(=O)c1c(nc2c(c1)CCC2)OC)c1cnccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-26-19-14(10-12-4-2-6-15(12)22-19)18(25)21-9-7-16-23-17(24-27-16)13-5-3-8-20-11-13/h3,5,8,10-11H,2,4,6-7,9H2,1H3,(H,21,25)
• InChIKey: HVKMNBYRSHHXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0807352
• LogD (pH = 7.4): 2.0869892
• Log P: 2.0870697
• 摩尔折射率: 109.6196 cm^3
• 极化性: 37.23622 Å^3
• 极化表面积: 103.03 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: 2.92
• LOG S: -4.36
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6