2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 673367
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(nc2c(c1)CCC2)NCCN1C(=O)OCC1)C(=O)N
• Canonical SMILES: O=C1OCCN1CCNc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C14H18N4O3/c15-12(19)10-8-9-2-1-3-11(9)17-13(10)16-4-5-18-6-7-21-14(18)20/h8H,1-7H2,(H2,15,19)(H,16,17)
• InChIKey: RBDDSJHBOFNTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15096067
• LogD (pH = 7.4): 0.8726951
• Log P: 0.8983559
• 摩尔折射率: 77.8891 cm^3
• 极化性: 28.51368 Å^3
• 极化表面积: 97.55 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.75
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5