4-{3-[2-(morpholin-3-yl)acetamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 484156
• 分子式: C12H18N4O5
• 平均质量: 298.29512
• 单一同位素质量: 298.1277197
• SMILES: c1(nonc1CCCNC(=O)CC1NCCOC1)C(=O)O
• Canonical SMILES: O=C(CC1COCCN1)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C12H18N4O5/c17-10(6-8-7-20-5-4-13-8)14-3-1-2-9-11(12(18)19)16-21-15-9/h8,13H,1-7H2,(H,14,17)(H,18,19)
• InChIKey: NNHPFJZCCFMFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(morpholin-3-yl)acetamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[2-(morpholin-3-yl)acetamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-{3-[(3-morpholinylacetyl)amino]propyl}-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.727784
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7254896
• LogD (pH = 7.4): -3.8393967
• Log P: -3.7252603
• 摩尔折射率: 71.7406 cm^3
• 极化性: 27.293154 Å^3
• 极化表面积: 126.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.1
• 极化表面积: 126.58 Å^2
• 可自由旋转的化学键: 7