6-methyl-5-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 591127
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c2c(cs1)OCCO2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1scc3c1OCCO3)CCNC2
• InChI: InChI=1S/C17H16N4O3S/c1-9-13(11-2-3-18-6-10(11)7-19-9)16-20-17(24-21-16)15-14-12(8-25-15)22-4-5-23-14/h7-8,18H,2-6H2,1H3
• InChIKey: CGEKXURVOOYZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3090094
• LogD (pH = 7.4): 0.25148427
• Log P: 1.7971288
• 摩尔折射率: 114.0263 cm^3
• 极化性: 36.11649 Å^3
• 极化表面积: 82.3 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: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.39
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 2