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

• ChemBase编号: 529738
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: n1c(scc1C)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H34N4O3S/c1-17-16-30-22(23-17)14-25(3)12-18-5-6-20(28-4)21(11-18)29-15-19(27)13-26-9-7-24(2)8-10-26/h5-6,11,16,19,27H,7-10,12-15H2,1-4H3
• InChIKey: SEKMFVMYXWLANN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.433849
• LogD (pH = 7.4): 0.541704
• Log P: 1.4225317
• 摩尔折射率: 121.2983 cm^3
• 极化性: 47.37717 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: 0.58
• LOG S: -1.0
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9