3-hydroxy-1-{6-hydroxy-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 543872
• 分子式: C13H22N4O4
• 平均质量: 298.33818
• 单一同位素质量: 298.1641052
• SMILES: n1c(noc1C(C)C)N1CC(CN(C(=O)CCO)CC1)O
• Canonical SMILES: OCCC(=O)N1CCN(CC(C1)O)c1noc(n1)C(C)C
• InChI: InChI=1S/C13H22N4O4/c1-9(2)12-14-13(15-21-12)17-5-4-16(7-10(19)8-17)11(20)3-6-18/h9-10,18-19H,3-8H2,1-2H3
• InChIKey: OJZHKRQCIKZTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{6-hydroxy-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-[6-hydroxy-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-(3-hydroxypropanoyl)-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.456237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33186913
• LogD (pH = 7.4): -0.33186808
• Log P: -0.33186802
• 摩尔折射率: 77.3762 cm^3
• 极化性: 28.623686 Å^3
• 极化表面积: 102.93 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: 6
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.11
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 4