1-(diethylamino)-3-[2-methoxy-5-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 789929
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(CCOc1ccc(cc1)C)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(CCOc1ccc(cc1)C)C)O)CC
• InChI: InChI=1S/C25H38N2O4/c1-6-27(7-2)18-22(28)19-31-25-16-21(10-13-24(25)29-5)17-26(4)14-15-30-23-11-8-20(3)9-12-23/h8-13,16,22,28H,6-7,14-15,17-19H2,1-5H3
• InChIKey: XKLCIUQPNLMXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2568686
• LogD (pH = 7.4): 0.9632256
• Log P: 3.8586965
• 摩尔折射率: 126.5993 cm^3
• 极化性: 49.49078 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -2.88
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10