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

• ChemBase编号: 824295
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CC(=C)C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(CC(=C)C)C
• InChI: InChI=1S/C24H34N2O3/c1-19(2)14-25(3)16-21-11-12-23(28-5)24(13-21)29-18-22(27)17-26(4)15-20-9-7-6-8-10-20/h6-13,22,27H,1,14-18H2,2-5H3
• InChIKey: IMABOIFELHXIBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.116713
• LogD (pH = 7.4): 1.3736249
• Log P: 3.686694
• 摩尔折射率: 119.566 cm^3
• 极化性: 46.82514 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: 3.94
• LOG S: -2.5
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11