ethyl 5-({[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 328138
• 分子式: C23H34N2O6
• 平均质量: 434.52586
• 单一同位素质量: 434.24168682
• SMILES: c1(oc(cc1)CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNCc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C23H34N2O6/c1-6-29-23(27)21-10-8-19(31-21)13-24-12-17-7-9-20(28-5)22(11-17)30-15-18(26)14-25(4)16(2)3/h7-11,16,18,24,26H,6,12-15H2,1-5H3
• InChIKey: MUSOSSDMLJEKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxyphenyl)methyl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-{[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxybenzyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7897162
• LogD (pH = 7.4): 0.26336598
• Log P: 2.4429505
• 摩尔折射率: 119.0363 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: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.29
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 10