5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 624557
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nc(on1)C1CCCCC1)c1c2c(CN(C(=O)c3[nH]ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCCC1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C22H25N5O2/c1-14-19(20-25-21(29-26-20)15-6-3-2-4-7-15)17-9-11-27(13-16(17)12-24-14)22(28)18-8-5-10-23-18/h5,8,10,12,15,23H,2-4,6-7,9,11,13H2,1H3
• InChIKey: JNSLJEFUFRJAHJ-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-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.752365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.182479
• LogD (pH = 7.4): 3.205654
• Log P: 3.2059581
• 摩尔折射率: 121.593 cm^3
• 极化性: 41.764095 Å^3
• 极化表面积: 87.91 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: 2.73
• LOG S: -4.38
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3