1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 831726
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: c1(nnc(o1)C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C23H36N4O4/c1-18-24-25-23(31-18)16-26(2)14-19-9-10-21(22(13-19)29-3)30-17-20(28)15-27-11-7-5-4-6-8-12-27/h9-10,13,20,28H,4-8,11-12,14-17H2,1-3H3
• InChIKey: HVJYKQQGNGJRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.546839
• LogD (pH = 7.4): -0.39054826
• Log P: 1.6292571
• 摩尔折射率: 122.1586 cm^3
• 极化性: 46.878117 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.99
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 9