3-(cyclobutylmethoxy)-5-[(1,2-oxazol-3-ylmethyl)carbamoyl]benzoic acid

• ChemBase编号: 712056
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OCC1CCC1)NCc1nocc1
• Canonical SMILES: O=C(c1cc(OCC2CCC2)cc(c1)C(=O)O)NCc1nocc1
• InChI: InChI=1S/C17H18N2O5/c20-16(18-9-14-4-5-24-19-14)12-6-13(17(21)22)8-15(7-12)23-10-11-2-1-3-11/h4-8,11H,1-3,9-10H2,(H,18,20)(H,21,22)
• InChIKey: ZMXZXLVUOPGMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethoxy)-5-[(1,2-oxazol-3-ylmethyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-(cyclobutylmethoxy)-5-[(1,2-oxazol-3-ylmethyl)carbamoyl]benzoic acid
• 别名: 3-(cyclobutylmethoxy)-5-{[(isoxazol-3-ylmethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.646058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.092188194
• LogD (pH = 7.4): -1.3833026
• Log P: 1.9431101
• 摩尔折射率: 85.8279 cm^3
• 极化性: 32.157085 Å^3
• 极化表面积: 101.66 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: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.38
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 7