1-[3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 825722
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: n1c(sc(c1C)C)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCc1sc(c(n1)C)C)O
• InChI: InChI=1S/C23H36N4O2S/c1-4-26-10-12-27(13-11-26)16-21(28)17-29-22-7-5-6-20(14-22)15-24-9-8-23-25-18(2)19(3)30-23/h5-7,14,21,24,28H,4,8-13,15-17H2,1-3H3
• InChIKey: PWLPGLUSMKQMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4690685
• LogD (pH = 7.4): -0.5273282
• Log P: 2.4368365
• 摩尔折射率: 124.0447 cm^3
• 极化性: 48.374367 Å^3
• 极化表面积: 60.86 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: 1.72
• LOG S: -2.61
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 10