1-(diethylamino)-3-(2-methoxy-5-{[methyl(3-methylbutyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 734803
• 分子式: C21H38N2O3
• 平均质量: 366.53802
• 单一同位素质量: 366.28824309
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(CCC(C)C)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(CCC(C)C)C)O)CC
• InChI: InChI=1S/C21H38N2O3/c1-7-23(8-2)15-19(24)16-26-21-13-18(9-10-20(21)25-6)14-22(5)12-11-17(3)4/h9-10,13,17,19,24H,7-8,11-12,14-16H2,1-6H3
• InChIKey: NLYLBLUYQVIMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl(3-methylbutyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl(3-methylbutyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl(3-methylbutyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2740333
• LogD (pH = 7.4): -0.31004918
• Log P: 3.3121436
• 摩尔折射率: 109.4281 cm^3
• 极化性: 42.98177 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: 3.95
• LOG S: -1.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8