1-(5-methoxy-2-{[methyl(2-phenoxyethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 461659
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(CCOc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(CCOc1ccccc1)C
• InChI: InChI=1S/C24H34N2O4/c1-25(14-15-29-22-8-4-3-5-9-22)17-20-10-11-23(28-2)16-24(20)30-19-21(27)18-26-12-6-7-13-26/h3-5,8-11,16,21,27H,6-7,12-15,17-19H2,1-2H3
• InChIKey: GOHXCHRTRQYWFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.394525
• LogD (pH = 7.4): 0.976423
• Log P: 3.0374568
• 摩尔折射率: 119.6019 cm^3
• 极化性: 46.993103 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -2.13
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11