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

• ChemBase编号: 510663
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(CCOC)C)OC
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OCC(CN(CC)CC)O)OC)C
• InChI: InChI=1S/C19H34N2O4/c1-6-21(7-2)14-17(22)15-25-19-12-16(8-9-18(19)24-5)13-20(3)10-11-23-4/h8-9,12,17,22H,6-7,10-11,13-15H2,1-5H3
• InChIKey: WJXPBNPCJJMSTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3530126
• LogD (pH = 7.4): -1.1232284
• Log P: 1.65425
• 摩尔折射率: 102.0494 cm^3
• 极化性: 39.981922 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -0.59
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8