4-(3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 637718
• 分子式: C15H17N3O5S
• 平均质量: 351.37758
• 单一同位素质量: 351.08889166
• SMILES: c1(nonc1CCCNC(=O)c1sc(cc1)C1OCCC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C15H17N3O5S/c19-14(12-6-5-11(24-12)10-4-2-8-22-10)16-7-1-3-9-13(15(20)21)18-23-17-9/h5-6,10H,1-4,7-8H2,(H,16,19)(H,20,21)
• InChIKey: VGCDJGPHBFQGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-(3-{[5-(oxolan-2-yl)thiophen-2-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-[3-({[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}amino)propyl]-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7278175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3738102
• LogD (pH = 7.4): -1.8959303
• Log P: 1.3981217
• 摩尔折射率: 86.285 cm^3
• 极化性: 31.9881 Å^3
• 极化表面积: 114.55 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: 7
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.58
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 7