1-{6-methyl-5-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one

• ChemBase编号: 688050
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(on1)CCc1ccccc1)c1c2c(CN(C(=O)CC)CC2)cnc1C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-3-20(27)26-12-11-18-17(14-26)13-23-15(2)21(18)22-24-19(28-25-22)10-9-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3
• InChIKey: OPQMODULWCJYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-5-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}propan-1-one
• IUPAC传统名: 1-{6-methyl-5-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl}propan-1-one
• 别名: 6-methyl-5-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-2-propionyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4527185
• LogD (pH = 7.4): 3.475907
• Log P: 3.4762115
• 摩尔折射率: 119.0338 cm^3
• 极化性: 41.229004 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5