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

• ChemBase编号: 491562
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(CC1CCOCC1)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(CC1CCOCC1)C)O)CC
• InChI: InChI=1S/C22H38N2O4/c1-5-24(6-2)16-20(25)17-28-22-13-19(7-8-21(22)26-4)15-23(3)14-18-9-11-27-12-10-18/h7-8,13,18,20,25H,5-6,9-12,14-17H2,1-4H3
• InChIKey: GCDQEXLLWHBKKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5560107
• LogD (pH = 7.4): -1.7698897
• Log P: 2.1230123
• 摩尔折射率: 114.2994 cm^3
• 极化性: 44.77835 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: 2.22
• LOG S: -1.33
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8