1-(azocan-1-yl)-3-(5-methoxy-2-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 860833
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1ccc(cc1OCC(CN1CCCCCCC1)O)OC)C
• InChI: InChI=1S/C22H38N2O4/c1-23(13-14-26-2)16-19-9-10-21(27-3)15-22(19)28-18-20(25)17-24-11-7-5-4-6-8-12-24/h9-10,15,20,25H,4-8,11-14,16-18H2,1-3H3
• InChIKey: KFVKCLCMPDLPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.868002
• LogD (pH = 7.4): 0.1669134
• Log P: 2.6801376
• 摩尔折射率: 113.8962 cm^3
• 极化性: 44.777035 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -1.44
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9