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

• ChemBase编号: 379765
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nc(on1)CNC(=O)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(=O)NCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C14H17N5O2/c1-8-13(11-3-4-15-5-10(11)6-16-8)14-18-12(21-19-14)7-17-9(2)20/h6,15H,3-5,7H2,1-2H3,(H,17,20)
• InChIKey: NGIWPMBQPXPPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2585168
• LogD (pH = 7.4): -1.6980906
• Log P: -0.1522941
• 摩尔折射率: 88.3216 cm^3
• 极化性: 29.582554 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.45
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3