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

• ChemBase编号: 751618
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(on1)C1CC=CCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCC=CC1)CCNC2
• InChI: InChI=1S/C17H20N4O/c1-11-15(14-7-8-18-9-13(14)10-19-11)16-20-17(22-21-16)12-5-3-2-4-6-12/h2-3,10,12,18H,4-9H2,1H3
• InChIKey: SPGZNTQLNMQCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(cyclohex-3-en-1-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(cyclohex-3-en-1-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(3-cyclohexen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54936904
• LogD (pH = 7.4): 1.0105724
• Log P: 2.5573287
• 摩尔折射率: 97.8369 cm^3
• 极化性: 32.822964 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.85
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2