6-[({[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 679746
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(cc(no1)CNCC1(O)CNCCOC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNCC1(O)CNCCOC1
• InChI: InChI=1S/C17H23N3O4/c1-22-15-4-2-13(3-5-15)16-8-14(20-24-16)9-19-11-17(21)10-18-6-7-23-12-17/h2-5,8,18-19,21H,6-7,9-12H2,1H3
• InChIKey: HFENRUPAJGCPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300902
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8690999
• LogD (pH = 7.4): -1.746785
• Log P: 0.097697064
• 摩尔折射率: 89.3537 cm^3
• 极化性: 36.30449 Å^3
• 极化表面积: 88.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.01
• LOG S: 0.01
• 极化表面积: 88.78 Å^2
• 可自由旋转的化学键: 6