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

• ChemBase编号: 338498
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(CC2)C2CCOCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccco1)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C20H22N4O3/c1-13-18(19-22-20(27-23-19)17-3-2-8-26-17)16-4-7-24(12-14(16)11-21-13)15-5-9-25-10-6-15/h2-3,8,11,15H,4-7,9-10,12H2,1H3
• InChIKey: PXBLQTFKRDCMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxan-4-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(tetrahydro-2H-pyran-4-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: 0
• LogD (pH = 5.5): -0.461495
• LogD (pH = 7.4): 1.3324621
• Log P: 2.1009736
• 摩尔折射率: 122.3401 cm^3
• 极化性: 39.16568 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.17
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 3