[5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 695007
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(oc(cc1)CO)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: OCc1ccc(o1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C18H26N2O2/c1-15-6-4-5-7-16(15)12-20(11-10-19(2)3)13-17-8-9-18(14-21)22-17/h4-9,21H,10-14H2,1-3H3
• InChIKey: SQFLRHSOCKIWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94298196
• LogD (pH = 7.4): 0.6269896
• Log P: 2.3840797
• 摩尔折射率: 91.3579 cm^3
• 极化性: 35.1133 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.73
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8