1-[5-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 590423
• 分子式: C21H33N5O4
• 平均质量: 419.51782
• 单一同位素质量: 419.25325456
• SMILES: c1(nonc1C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1nonc1C)C
• InChI: InChI=1S/C21H33N5O4/c1-16-20(23-30-22-16)14-25(3)12-17-5-6-19(28-4)11-21(17)29-15-18(27)13-26-9-7-24(2)8-10-26/h5-6,11,18,27H,7-10,12-15H2,1-4H3
• InChIKey: FBBQHDMRDFKMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.7554018
• LogD (pH = 7.4): -0.45881844
• Log P: 0.36088967
• 摩尔折射率: 116.6113 cm^3
• 极化性: 44.73416 Å^3
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.33
• LOG S: 0.45
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 9