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

• ChemBase编号: 412909
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1CCNCC1(O)CNCCOC1)Cc1ccccc1
• Canonical SMILES: OC1(CNCCc2onc(n2)Cc2ccccc2)CNCCOC1
• InChI: InChI=1S/C17H24N4O3/c22-17(12-19-8-9-23-13-17)11-18-7-6-16-20-15(21-24-16)10-14-4-2-1-3-5-14/h1-5,18-19,22H,6-13H2
• InChIKey: JBLADPQITNWKPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.301968
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.573243
• LogD (pH = 7.4): -1.7933271
• Log P: 0.46718726
• 摩尔折射率: 90.9458 cm^3
• 极化性: 35.097755 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 3
• Log P: 0.04
• LOG S: -0.33
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7