2-[5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 647181
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(c2c(C3CC3)ocn2)nc(nn1CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ncoc1C1CC1)C1COCC1
• InChI: InChI=1S/C14H16N4O4/c19-10(20)5-18-14(11-12(8-1-2-8)22-7-15-11)16-13(17-18)9-3-4-21-6-9/h7-9H,1-6H2,(H,19,20)
• InChIKey: ADWMAXZOZMCOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(5-cyclopropyl-1,3-oxazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0139623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78595835
• LogD (pH = 7.4): -2.464994
• Log P: 0.7107395
• 摩尔折射率: 96.6223 cm^3
• 极化性: 28.825024 Å^3
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.5
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 5