3-(3-hydroxy-1,2-oxazol-5-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 627651
• 分子式: C11H17N3O4
• 平均质量: 255.27038
• 单一同位素质量: 255.12190604
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C11H17N3O4/c15-8-6-12-3-4-14(7-8)11(17)2-1-9-5-10(16)13-18-9/h5,8,12,15H,1-4,6-7H2,(H,13,16)
• InChIKey: JFVDSNDGQPJOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 5.965653
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5228062
• LogD (pH = 7.4): -2.0315828
• Log P: -2.0055845
• 摩尔折射率: 64.068 cm^3
• 极化性: 24.400286 Å^3
• 极化表面积: 98.83 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: 3
• Log P: -1.27
• LOG S: -1.29
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 3