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

• ChemBase编号: 565300
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(onc1CCNC(=O)c1c(nc2c(c1)CCC2)OC)C1OCCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H22N4O4/c1-24-17-12(10-11-4-2-5-13(11)20-17)16(23)19-8-7-15-21-18(26-22-15)14-6-3-9-25-14/h10,14H,2-9H2,1H3,(H,19,23)
• InChIKey: DSPDTCPYNPBCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7971641
• LogD (pH = 7.4): 1.7977054
• Log P: 1.7977127
• 摩尔折射率: 94.7295 cm^3
• 极化性: 35.246372 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: 1.16
• LOG S: -2.8
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6