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

• ChemBase编号: 574738
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: C1(COC1)(CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCC1(C)COC1)O)CC
• InChI: InChI=1S/C20H34N2O4/c1-5-22(6-2)11-17(23)12-26-18-8-7-16(9-19(18)24-4)10-21-13-20(3)14-25-15-20/h7-9,17,21,23H,5-6,10-15H2,1-4H3
• InChIKey: ZXJLQTMBXKBNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9276443
• LogD (pH = 7.4): -2.3084884
• Log P: 1.5406429
• 摩尔折射率: 103.8928 cm^3
• 极化性: 41.09526 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.15
• LOG S: -1.35
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 8