5-[4-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid

• ChemBase编号: 338260
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(oc(cc1)COc1ccc(CN(Cc2ncccc2C)C)cc1)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-15-4-3-11-22-19(15)13-23(2)12-16-5-7-17(8-6-16)26-14-18-9-10-20(27-18)21(24)25/h3-11H,12-14H2,1-2H3,(H,24,25)
• InChIKey: ZWDHMICHZJYBER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1896393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5093211
• LogD (pH = 7.4): 0.22282733
• Log P: 0.50988907
• 摩尔折射率: 102.1758 cm^3
• 极化性: 39.142353 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.96
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8