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

• ChemBase编号: 618418
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1CN1CC(CN(C(=O)C)CC1)O)c1ccncc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H19N5O3/c1-11(21)20-7-6-19(8-13(22)9-20)10-14-17-15(18-23-14)12-2-4-16-5-3-12/h2-5,13,22H,6-10H2,1H3
• InChIKey: KSJQPROPFJXYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1520375
• LogD (pH = 7.4): -0.49716315
• Log P: -0.4772402
• 摩尔折射率: 94.0818 cm^3
• 极化性: 32.22265 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.09
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3