1-(1,2,5-oxadiazole-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 820766
• 分子式: C14H20N4O5
• 平均质量: 324.3324
• 单一同位素质量: 324.14336976
• SMILES: N1(C(=O)c2nonc2)CC(C(=O)O)CN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1cnon1)C1CCOCC1
• InChI: InChI=1S/C14H20N4O5/c19-13(12-7-15-23-16-12)18-4-3-17(8-10(9-18)14(20)21)11-1-5-22-6-2-11/h7,10-11H,1-6,8-9H2,(H,20,21)
• InChIKey: PLTPEWIQCPYWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,5-oxadiazole-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1,2,5-oxadiazole-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1,2,5-oxadiazol-3-ylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3448055
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.005941
• LogD (pH = 7.4): -4.030136
• Log P: -4.004987
• 摩尔折射率: 80.2949 cm^3
• 极化性: 30.045456 Å^3
• 极化表面积: 109.0 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: 8
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.49
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 3