1-(azocan-1-yl)-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 786880
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(OC)(C)C)OC)O)CCCCCCC1
• Canonical SMILES: COC(CNCc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O)(C)C
• InChI: InChI=1S/C23H40N2O4/c1-23(2,28-4)18-24-15-19-10-11-21(22(14-19)27-3)29-17-20(26)16-25-12-8-6-5-7-9-13-25/h10-11,14,20,24,26H,5-9,12-13,15-18H2,1-4H3
• InChIKey: YGYOJZZGZUCZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(1-azocanyl)-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.467124
• LogD (pH = 7.4): -0.77168816
• Log P: 2.9942412
• 摩尔折射率: 117.6585 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.5
• LOG S: -2.75
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9