5-{[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline

• ChemBase编号: 643350
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S(=O)(=O)(N1C(CN(c2oc(nn2)CC)CC1)C)c1c2c(cncc2)ccc1
• Canonical SMILES: CCc1nnc(o1)N1CCN(C(C1)C)S(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C18H21N5O3S/c1-3-17-20-21-18(26-17)22-9-10-23(13(2)12-22)27(24,25)16-6-4-5-14-11-19-8-7-15(14)16/h4-8,11,13H,3,9-10,12H2,1-2H3
• InChIKey: SSALEWXYIKNRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
• IUPAC传统名: 5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylpiperazin-1-ylsulfonyl]isoquinoline
• 别名: 5-{[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4393086
• LogD (pH = 7.4): 1.4424974
• Log P: 1.4425381
• 摩尔折射率: 102.7365 cm^3
• 极化性: 40.159996 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.67
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3