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

• ChemBase编号: 794296
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: n1c(c(sc1)CCNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCc1scnc1C
• InChI: InChI=1S/C22H34N4O3S/c1-17-22(30-16-24-17)6-7-23-13-18-4-5-20(28-3)12-21(18)29-15-19(27)14-26-10-8-25(2)9-11-26/h4-5,12,16,19,23,27H,6-11,13-15H2,1-3H3
• InChIKey: LFJUGDNWCPBHHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.22625
• LogD (pH = 7.4): -0.97394115
• Log P: 1.3874179
• 摩尔折射率: 121.3261 cm^3
• 极化性: 47.29597 Å^3
• 极化表面积: 70.09 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: 7
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.39
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10