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

• ChemBase编号: 373393
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(oc(cc1)COc1ccc(CN(C(c2nocc2)C)C)cc1)C(=O)O
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13(17-9-10-25-20-17)21(2)11-14-3-5-15(6-4-14)24-12-16-7-8-18(26-16)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,22,23)
• InChIKey: SZYMAIWEHBBBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.112308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14495279
• LogD (pH = 7.4): -0.2607815
• Log P: 0.15001284
• 摩尔折射率: 95.2274 cm^3
• 极化性: 36.142315 Å^3
• 极化表面积: 88.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 88.94 Å^2
• 可自由旋转的化学键: 8