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

• ChemBase编号: 535001
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)(C1CCOCC1)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(C1CCOCC1)C)O)CC
• InChI: InChI=1S/C21H36N2O4/c1-5-23(6-2)15-19(24)16-27-21-13-17(7-8-20(21)25-4)14-22(3)18-9-11-26-12-10-18/h7-8,13,18-19,24H,5-6,9-12,14-16H2,1-4H3
• InChIKey: MWPJAUCGYFEYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9620585
• LogD (pH = 7.4): -2.0580423
• Log P: 1.6624117
• 摩尔折射率: 109.4814 cm^3
• 极化性: 42.936577 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -0.88
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7