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

• ChemBase编号: 708680
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-10(2)21(9-15-18-11(3)24-20-15)17(22)13-8-12-6-5-7-14(12)19-16(13)23-4/h8,10H,5-7,9H2,1-4H3
• InChIKey: BLLNLXKRYRRJOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2820525
• LogD (pH = 7.4): 2.2825756
• Log P: 2.2825823
• 摩尔折射率: 90.3545 cm^3
• 极化性: 33.32228 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.28
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3