2-(ethanesulfonyl)-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 463212
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(nc(on1)C1COCC1)c1c2c(CN(S(=O)(=O)CC)CC2)cnc1C
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1COCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-3-26(22,23)21-6-4-14-13(9-21)8-18-11(2)15(14)16-19-17(25-20-16)12-5-7-24-10-12/h8,12H,3-7,9-10H2,1-2H3
• InChIKey: ZUNFRZGCVIDQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(ethanesulfonyl)-6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(ethylsulfonyl)-6-methyl-5-[5-(tetrahydro-3-furanyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7002361
• LogD (pH = 7.4): 0.7230784
• Log P: 0.72337806
• 摩尔折射率: 107.5531 cm^3
• 极化性: 37.699886 Å^3
• 极化表面积: 98.42 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: 7
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.97
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 3