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

• ChemBase编号: 417675
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CC(=C)C)CC)OC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)CC(=C)C
• InChI: InChI=1S/C25H36N2O3/c1-6-27(15-20(2)3)17-22-12-13-24(29-5)25(14-22)30-19-23(28)18-26(4)16-21-10-8-7-9-11-21/h7-14,23,28H,2,6,15-19H2,1,3-5H3
• InChIKey: FWEZOTIDPHFNEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.953142
• LogD (pH = 7.4): 1.4684023
• Log P: 4.043502
• 摩尔折射率: 124.3146 cm^3
• 极化性: 48.67047 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -2.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11