6-({[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 671103
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1CCNCC1(O)CNCCOC1)c1ccccc1
• Canonical SMILES: OC1(CNCCc2noc(n2)c2ccccc2)CNCCOC1
• InChI: InChI=1S/C16H22N4O3/c21-16(11-18-8-9-22-12-16)10-17-7-6-14-19-15(23-20-14)13-4-2-1-3-5-13/h1-5,17-18,21H,6-12H2
• InChIKey: IVTYYEUAPRFNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.302013
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5550547
• LogD (pH = 7.4): -1.7794137
• Log P: 0.5044095
• 摩尔折射率: 96.8848 cm^3
• 极化性: 34.012405 Å^3
• 极化表面积: 92.44 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: 0.45
• LOG S: 0.19
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 6