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

• ChemBase编号: 569021
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c1(nc(c2nc(cs2)c2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1scc(n1)c1ccccc1)CCNC2
• InChI: InChI=1S/C20H17N5OS/c1-12-17(15-7-8-21-9-14(15)10-22-12)18-24-19(26-25-18)20-23-16(11-27-20)13-5-3-2-4-6-13/h2-6,10-11,21H,7-9H2,1H3
• InChIKey: HHRWXXLFDAOUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(4-phenyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(4-phenyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4-phenyl-1,3-thiazol-2-yl)-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: 1
• LogD (pH = 5.5): 0.6398855
• LogD (pH = 7.4): 2.2005813
• Log P: 3.7458234
• 摩尔折射率: 136.117 cm^3
• 极化性: 41.193836 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.63
• LOG S: -3.18
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3