1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 706293
• 分子式: C15H26N4O4
• 平均质量: 326.39134
• 单一同位素质量: 326.19540533
• SMILES: n1c(onc1COC)CN1CC(CN(C2CCOCC2)CC1)O
• Canonical SMILES: COCc1noc(n1)CN1CCN(CC(C1)O)C1CCOCC1
• InChI: InChI=1S/C15H26N4O4/c1-21-11-14-16-15(23-17-14)10-18-4-5-19(9-13(20)8-18)12-2-6-22-7-3-12/h12-13,20H,2-11H2,1H3
• InChIKey: FGONMDXEROIWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(oxan-4-yl)-1,4-diazepan-6-ol
• 别名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.514893
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9137297
• LogD (pH = 7.4): -2.2164023
• Log P: -0.7152296
• 摩尔折射率: 86.1097 cm^3
• 极化性: 33.049862 Å^3
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.48
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 5