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

• ChemBase编号: 838840
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CC=C)CC=C)OC
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)CC=C
• InChI: InChI=1S/C25H34N2O3/c1-5-14-27(15-6-2)18-22-12-13-24(29-4)25(16-22)30-20-23(28)19-26(3)17-21-10-8-7-9-11-21/h5-13,16,23,28H,1-2,14-15,17-20H2,3-4H3
• InChIKey: HLXVLYHLDJSRDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1160694
• LogD (pH = 7.4): 2.375276
• Log P: 4.1745825
• 摩尔折射率: 124.4467 cm^3
• 极化性: 48.434002 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -1.81
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 13