1-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 795201
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C15H22N4O4/c20-11-1-5-18(6-2-11)10-12-9-13(17-23-12)15(22)19-7-3-14(21)16-4-8-19/h9,11,20H,1-8,10H2,(H,16,21)
• InChIKey: OSPJXVHZWDLJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-({5-[(4-hydroxypiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.317768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.222253
• LogD (pH = 7.4): -1.9506409
• Log P: -1.838704
• 摩尔折射率: 83.6782 cm^3
• 极化性: 31.429478 Å^3
• 极化表面积: 98.91 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: 6
• 质子供体: 2
• Log P: -4.77
• LOG S: 0.49
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 3