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

• ChemBase编号: 526433
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(on1)CCNC(=O)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(=O)NCCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H19N5O2/c1-9-14(12-3-5-16-7-11(12)8-18-9)15-19-13(22-20-15)4-6-17-10(2)21/h8,16H,3-7H2,1-2H3,(H,17,21)
• InChIKey: GUQSIDQVYDVHLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.175163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0678399
• LogD (pH = 7.4): -1.5075123
• Log P: 0.03848625
• 摩尔折射率: 93.021 cm^3
• 极化性: 31.418556 Å^3
• 极化表面积: 92.94 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: 2
• Log P: -1.51
• LOG S: -1.42
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4