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

• ChemBase编号: 700929
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(nc(on1)c1cnncc1)c1c2c(CN(CC2)Cc2ccccc2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccnnc1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-15-20(21-26-22(29-27-21)17-7-9-24-25-12-17)19-8-10-28(14-18(19)11-23-15)13-16-5-3-2-4-6-16/h2-7,9,11-12H,8,10,13-14H2,1H3
• InChIKey: DDWPLCSULNHBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-6-methyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-benzyl-6-methyl-5-[5-(pyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-benzyl-6-methyl-5-(5-pyridazin-4-yl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25089368
• LogD (pH = 7.4): 1.9837617
• Log P: 2.487602
• 摩尔折射率: 133.7927 cm^3
• 极化性: 42.771248 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.39
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4