5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 342535
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(on1)C1CCCCC1)c1c2c(CN(C(=O)NC(C)C)CC2)cnc1C
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CCCCC1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-13(2)23-21(27)26-10-9-17-16(12-26)11-22-14(3)18(17)19-24-20(28-25-19)15-7-5-4-6-8-15/h11,13,15H,4-10,12H2,1-3H3,(H,23,27)
• InChIKey: HPIGJMXZZOYNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-N-(propan-2-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-isopropyl-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-N-isopropyl-6-methyl-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.518537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2787063
• LogD (pH = 7.4): 3.3018694
• Log P: 3.3021734
• 摩尔折射率: 119.027 cm^3
• 极化性: 41.33556 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.52
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3