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

• ChemBase编号: 504746
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC1CCOCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC1CCOCC1)O)CC
• InChI: InChI=1S/C20H34N2O4/c1-4-22(5-2)14-18(23)15-26-19-7-6-16(12-20(19)24-3)13-21-17-8-10-25-11-9-17/h6-7,12,17-18,21,23H,4-5,8-11,13-15H2,1-3H3
• InChIKey: QTQYWJHKMASVED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.213824
• LogD (pH = 7.4): -2.7246082
• Log P: 1.2793638
• 摩尔折射率: 104.1867 cm^3
• 极化性: 41.095257 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.13
• LOG S: -1.27
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 7