4-[(dimethylamino)methyl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-4-ol

• ChemBase编号: 493010
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1c1ccccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2/c1-20(2)13-17(22)9-6-11-21(12-10-17)16-18-15(23-19-16)14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-13H2,1-2H3
• InChIKey: AKONCBWUHZWCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1329912
• LogD (pH = 7.4): 0.18529996
• Log P: 2.2407072
• 摩尔折射率: 102.4279 cm^3
• 极化性: 34.83848 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.6
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4