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

• ChemBase编号: 432257
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nc(on1)c1cc2c(OCC2)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)CCO3)CCNC2
• InChI: InChI=1S/C19H18N4O2/c1-11-17(15-4-6-20-9-14(15)10-21-11)18-22-19(25-23-18)13-2-3-16-12(8-13)5-7-24-16/h2-3,8,10,20H,4-7,9H2,1H3
• InChIKey: YXBRCDSICOFBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,3-dihydro-1-benzofuran-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54738206
• LogD (pH = 7.4): 1.012867
• Log P: 2.558995
• 摩尔折射率: 115.9518 cm^3
• 极化性: 36.65277 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 2.11
• LOG S: -2.44
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 2