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

• ChemBase编号: 621786
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: c1(nc(c2c(ccc(c2)F)Cl)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc(c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)Cl
• InChI: InChI=1S/C17H14ClFN4O/c1-9-15(12-4-5-20-7-10(12)8-21-9)16-22-17(24-23-16)13-6-11(19)2-3-14(13)18/h2-3,6,8,20H,4-5,7H2,1H3
• InChIKey: XAMWGAJXWLGBHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32802886
• LogD (pH = 7.4): 1.8883352
• Log P: 3.4343507
• 摩尔折射率: 111.2002 cm^3
• 极化性: 34.668087 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.88
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2