4-{3-[7-(but-3-enoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile

• ChemBase编号: 315143
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nc(on1)c1ccc(C#N)cc1)c1c2c(CN(C(=O)CC=C)CC2)cnc1C
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C22H19N5O2/c1-3-4-19(28)27-10-9-18-17(13-27)12-24-14(2)20(18)21-25-22(29-26-21)16-7-5-15(11-23)6-8-16/h3,5-8,12H,1,4,9-10,13H2,2H3
• InChIKey: QIGJIKNFCOWDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[7-(but-3-enoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile
• IUPAC传统名: 4-{3-[7-(but-3-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile
• 别名: 4-{3-[7-(3-butenoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.085614
• LogD (pH = 7.4): 3.1086595
• Log P: 3.1089618
• 摩尔折射率: 130.7385 cm^3
• 极化性: 41.819237 Å^3
• 极化表面积: 95.91 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.29
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4