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

• ChemBase编号: 583360
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: n1c(scc1)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1nccs1)C
• InChI: InChI=1S/C21H32N4O3S/c1-23-7-9-25(10-8-23)14-18(26)16-28-20-12-19(27-3)5-4-17(20)13-24(2)15-21-22-6-11-29-21/h4-6,11-12,18,26H,7-10,13-16H2,1-3H3
• InChIKey: HJCDKAOXIBSMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[methyl(1,3-thiazol-2-ylmethyl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9680843
• LogD (pH = 7.4): 0.46435052
• Log P: 1.2911615
• 摩尔折射率: 116.7068 cm^3
• 极化性: 45.619797 Å^3
• 极化表面积: 61.3 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: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.18
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9