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

• ChemBase编号: 847911
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(n(ccn1)C)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1nccn1C
• InChI: InChI=1S/C23H36N4O3/c1-26-13-10-25-23(26)16-24-15-19-8-9-21(29-2)22(14-19)30-18-20(28)17-27-11-6-4-3-5-7-12-27/h8-10,13-14,20,24,28H,3-7,11-12,15-18H2,1-2H3
• InChIKey: OTECVISDZDRLTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7165225
• LogD (pH = 7.4): 0.04695293
• Log P: 2.2469108
• 摩尔折射率: 119.3491 cm^3
• 极化性: 46.72931 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.93
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9