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

• ChemBase编号: 438379
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(=C)C)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCC(=C)C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C22H36N2O3/c1-18(2)14-23-15-19-9-10-21(22(13-19)26-3)27-17-20(25)16-24-11-7-5-4-6-8-12-24/h9-10,13,20,23,25H,1,4-8,11-12,14-17H2,2-3H3
• InChIKey: QUCNZICVYSZWIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0787528
• LogD (pH = 7.4): -0.25281194
• Log P: 3.3186762
• 摩尔折射率: 111.0027 cm^3
• 极化性: 43.854027 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.94
• LOG S: -2.72
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9