1-(azocan-1-yl)-3-(5-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 775182
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CN(CC=C)CC=C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN(CC=C)CC=C
• InChI: InChI=1S/C24H38N2O3/c1-4-13-25(14-5-2)18-21-11-12-23(28-3)24(17-21)29-20-22(27)19-26-15-9-7-6-8-10-16-26/h4-5,11-12,17,22,27H,1-2,6-10,13-16,18-20H2,3H3
• InChIKey: RWSVMEBVJSUWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-(5-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-(5-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-(1-azocanyl)-3-{5-[(diallylamino)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5178621
• LogD (pH = 7.4): 1.5985272
• Log P: 4.189613
• 摩尔折射率: 121.1781 cm^3
• 极化性: 47.30477 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -1.81
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11