1-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 627636
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: n1c([nH]cc1)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H33N5O3/c1-24-8-10-26(11-9-24)14-18(27)16-29-20-12-19(28-3)5-4-17(20)13-25(2)15-21-22-6-7-23-21/h4-7,12,18,27H,8-11,13-16H2,1-3H3,(H,22,23)
• InChIKey: AMURCUAPZFHKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 12.603698
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9227548
• LogD (pH = 7.4): -0.3320373
• Log P: 0.51389873
• 摩尔折射率: 114.4532 cm^3
• 极化性: 44.65371 Å^3
• 极化表面积: 77.09 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: 2
• Log P: 0.44
• LOG S: -1.51
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 10