4-[5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid

• ChemBase编号: 374032
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(oc(cc1)CN(C(c1nocc1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(N(Cc1ccc(o1)c1ccc(cc1)C(=O)O)C)c1ccon1
• InChI: InChI=1S/C18H18N2O4/c1-12(16-9-10-23-19-16)20(2)11-15-7-8-17(24-15)13-3-5-14(6-4-13)18(21)22/h3-10,12H,11H2,1-2H3,(H,21,22)
• InChIKey: GRDHPSWGBZWFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid
• IUPAC传统名: 4-[5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid
• 别名: 4-(5-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-2-furyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8844264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38434052
• LogD (pH = 7.4): -0.11346624
• Log P: 0.37651095
• 摩尔折射率: 89.2878 cm^3
• 极化性: 34.931908 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.06
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6