1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 414665
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(nc(c2cc(sc2)C(=O)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1csc(c1)C(=O)C)CCNC2
• InChI: InChI=1S/C17H16N4O2S/c1-9-15(13-3-4-18-6-12(13)7-19-9)16-20-17(23-21-16)11-5-14(10(2)22)24-8-11/h5,7-8,18H,3-4,6H2,1-2H3
• InChIKey: GFWJVWCJVHEHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}ethanone
• 别名: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-thienyl}ethanone

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.19
• LOG S: -1.69
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.0006447
• LogD (pH = 7.4): 0.559637
• Log P: 2.1057012
• 摩尔折射率: 113.4717 cm^3
• 极化性: 35.540157 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.762822
• 质子受体: 5
• 质子供体: 1