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

• ChemBase编号: 661492
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: n1c(csc1C)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H34N4O3S/c1-17-23-19(16-30-17)13-25(3)12-18-5-6-21(28-4)22(11-18)29-15-20(27)14-26-9-7-24(2)8-10-26/h5-6,11,16,20,27H,7-10,12-15H2,1-4H3
• InChIKey: TUHZZFCCZMTMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-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): -2.235563
• LogD (pH = 7.4): 0.57535535
• Log P: 1.4225317
• 摩尔折射率: 121.2983 cm^3
• 极化性: 47.37696 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: -0.89
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9