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

• ChemBase编号: 750639
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(nc(on1)c1c2c(ncc1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccnc3c1cccc3)CCNC2
• InChI: InChI=1S/C20H17N5O/c1-12-18(14-6-8-21-10-13(14)11-23-12)19-24-20(26-25-19)16-7-9-22-17-5-3-2-4-15(16)17/h2-5,7,9,11,21H,6,8,10H2,1H3
• InChIKey: IGHLFGHAJPUCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(quinolin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(quinolin-4-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4-quinolinyl)-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): -0.22901642
• LogD (pH = 7.4): 1.3313372
• Log P: 2.8774078
• 摩尔折射率: 120.1003 cm^3
• 极化性: 39.769867 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.32
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2