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

• ChemBase编号: 850568
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: c1(nc(on1)c1sccc1)c1c2c(CN(S(=O)(=O)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccs1)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H16N4O3S2/c1-10-14(15-18-16(23-19-15)13-4-3-7-24-13)12-5-6-20(25(2,21)22)9-11(12)8-17-10/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: QBSKILRGFPSMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-methanesulfonyl-6-methyl-5-[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-(methylsulfonyl)-5-[5-(2-thienyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6896257
• LogD (pH = 7.4): 1.712313
• Log P: 1.7126106
• 摩尔折射率: 116.2358 cm^3
• 极化性: 37.540165 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.14
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 2