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

• ChemBase编号: 449071
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc(on1)CCCOc1ccccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCCOc1ccccc1)CCNC2
• InChI: InChI=1S/C20H22N4O2/c1-14-19(17-9-10-21-12-15(17)13-22-14)20-23-18(26-24-20)8-5-11-25-16-6-3-2-4-7-16/h2-4,6-7,13,21H,5,8-12H2,1H3
• InChIKey: UYBFBOFKYJXDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(3-phenoxypropyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(3-phenoxypropyl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(3-phenoxypropyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2736708
• LogD (pH = 7.4): 1.2862253
• Log P: 2.8330717
• 摩尔折射率: 110.9346 cm^3
• 极化性: 38.540714 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.46
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6