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

• ChemBase编号: 736153
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nc(on1)CCOCC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCOCCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H20N4O2/c1-3-20-7-5-13-18-15(19-21-13)14-10(2)17-9-11-8-16-6-4-12(11)14/h9,16H,3-8H2,1-2H3
• InChIKey: HPVUBPZHCHVWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• LogD (pH = 7.4): -0.35590202
• Log P: 1.1908469
• 摩尔折射率: 91.4195 cm^3
• 极化性: 30.810036 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9158477

Provided by Chembridge

• Log P: -0.09
• LOG S: -0.22
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1