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

• ChemBase编号: 408040
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(#C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OC)OCC(CN1CCCCCCC1)O)CC#C
• InChI: InChI=1S/C24H36N2O3/c1-4-13-25(14-5-2)18-21-11-12-23(24(17-21)28-3)29-20-22(27)19-26-15-9-7-6-8-10-16-26/h1,5,11-12,17,22,27H,2,6-10,13-16,18-20H2,3H3
• InChIKey: NIOWCSISURHIAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5596384
• LogD (pH = 7.4): 1.3974295
• Log P: 3.686446
• 摩尔折射率: 119.5956 cm^3
• 极化性: 46.44116 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -2.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11