1-(azocan-1-yl)-3-(5-{[(3-ethoxypropyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 487336
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCCOCC)OC
• Canonical SMILES: CCOCCCNCc1ccc(c(c1)OCC(CN1CCCCCCC1)O)OC
• InChI: InChI=1S/C23H40N2O4/c1-3-28-15-9-12-24-17-20-10-11-22(27-2)23(16-20)29-19-21(26)18-25-13-7-5-4-6-8-14-25/h10-11,16,21,24,26H,3-9,12-15,17-19H2,1-2H3
• InChIKey: FPSQACYMJCPPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.64
• LOG S: -2.85
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 118.2155 cm^3
• 极化性: 46.620525 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.079119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8097196
• LogD (pH = 7.4): -1.3310297
• Log P: 2.7138574