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

• ChemBase编号: 500219
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCCc1cnccc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCc2cccnc2)ccc1OC)O)CC
• InChI: InChI=1S/C22H33N3O3/c1-4-25(5-2)16-20(26)17-28-22-13-19(8-9-21(22)27-3)15-24-12-10-18-7-6-11-23-14-18/h6-9,11,13-14,20,24,26H,4-5,10,12,15-17H2,1-3H3
• InChIKey: IXARNTWZBWBHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({[2-(3-pyridinyl)ethyl]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: 2
• LogD (pH = 5.5): -4.369604
• LogD (pH = 7.4): -1.7900527
• Log P: 2.1136396
• 摩尔折射率: 112.9219 cm^3
• 极化性: 44.22919 Å^3
• 极化表面积: 66.85 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: 2
• Log P: 2.1
• LOG S: -2.32
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9