ethyl 5-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}furan-2-carboxylate

• ChemBase编号: 528129
• 分子式: C23H34N2O6
• 平均质量: 434.52586
• 单一同位素质量: 434.24168682
• SMILES: c1(oc(cc1)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O
• InChI: InChI=1S/C23H34N2O6/c1-5-25(6-2)15-18(26)16-30-20-10-8-17(12-22(20)28-4)13-24-14-19-9-11-21(31-19)23(27)29-7-3/h8-12,18,24,26H,5-7,13-16H2,1-4H3
• InChIKey: MEKKGRKCJIZLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}furan-2-carboxylate
• 别名: ethyl 5-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8462934
• LogD (pH = 7.4): 0.21162161
• Log P: 2.3831835
• 摩尔折射率: 119.3661 cm^3
• 极化性: 46.50929 Å^3
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.06
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 9