methyl 3-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamido}azepane-1-carboxylate

• ChemBase编号: 474797
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(nc(on1)CCCC(=O)NC1CN(C(=O)OC)CCCC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O4/c1-15-8-3-4-10-17(15)20-23-19(29-24-20)12-7-11-18(26)22-16-9-5-6-13-25(14-16)21(27)28-2/h3-4,8,10,16H,5-7,9,11-14H2,1-2H3,(H,22,26)
• InChIKey: YLTBXDOYMKYOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamido}azepane-1-carboxylate
• IUPAC传统名: methyl 3-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamido}azepane-1-carboxylate
• 别名: methyl 3-({4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}amino)azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.124614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.293208
• LogD (pH = 7.4): 3.293208
• Log P: 3.293208
• 摩尔折射率: 119.5064 cm^3
• 极化性: 41.98528 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.29
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7