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

• ChemBase编号: 622181
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1oc(c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-13-10-18(20(27-13)15-6-4-3-5-7-15)22-25-21(26-28-22)19-14(2)24-12-16-11-23-9-8-17(16)19/h3-7,10,12,23H,8-9,11H2,1-2H3
• InChIKey: MGLXXHCGSRSLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(5-methyl-2-phenylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(5-methyl-2-phenylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(5-methyl-2-phenyl-3-furyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4859724
• LogD (pH = 7.4): 2.0463066
• Log P: 3.5922673
• 摩尔折射率: 128.8558 cm^3
• 极化性: 42.731083 Å^3
• 极化表面积: 76.98 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: 3.11
• LOG S: -3.56
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3