4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase编号: 386099
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC(O)(CC=C)CC=C)OC
• Canonical SMILES: C=CCC(CNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O)(CC=C)O
• InChI: InChI=1S/C23H38N2O4/c1-6-12-23(27,13-7-2)18-24-15-19-10-11-21(22(14-19)28-5)29-17-20(26)16-25(8-3)9-4/h6-7,10-11,14,20,24,26-27H,1-2,8-9,12-13,15-18H2,3-5H3
• InChIKey: TWOJCTZNXYRRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC传统名: 4-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• 别名: 4-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}amino)methyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 13.870543
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8106859
• LogD (pH = 7.4): -1.1656052
• Log P: 2.6514335
• 摩尔折射率: 119.3987 cm^3
• 极化性: 46.797794 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.76
• LOG S: -2.12
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 12