1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 854755
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC(OC)(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC(OC)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2,29-5)18-25-14-20-11-12-22(28-4)23(13-20)30-17-21(27)16-26(3)15-19-9-7-6-8-10-19/h6-13,21,25,27H,14-18H2,1-5H3
• InChIKey: JDZDILWHUDRNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.078856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0503151
• LogD (pH = 7.4): 0.016078174
• Log P: 2.979211
• 摩尔折射率: 120.9271 cm^3
• 极化性: 47.738438 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 13

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.04
• LOG S: -2.75
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11