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

• ChemBase编号: 825735
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nc(on1)C1Oc2c(C1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1Cc3c(O1)cccc3)CCNC2
• InChI: InChI=1S/C19H18N4O2/c1-11-17(14-6-7-20-9-13(14)10-21-11)18-22-19(25-23-18)16-8-12-4-2-3-5-15(12)24-16/h2-5,10,16,20H,6-9H2,1H3
• InChIKey: UBGXPPBHSRNQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,3-dihydro-1-benzofuran-2-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-2-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-2-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): -0.5315282
• LogD (pH = 7.4): 1.0290041
• Log P: 2.574591
• 摩尔折射率: 104.5351 cm^3
• 极化性: 35.96862 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: 1.65
• LOG S: -2.04
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 2