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

• ChemBase编号: 819133
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(cocc1)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1cocc1)C
• InChI: InChI=1S/C22H33N3O4/c1-23-7-9-25(10-8-23)15-20(26)17-29-22-12-18(4-5-21(22)27-3)13-24(2)14-19-6-11-28-16-19/h4-6,11-12,16,20,26H,7-10,13-15,17H2,1-3H3
• InChIKey: ZUZJTPHTQDZNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0422914
• LogD (pH = 7.4): 0.4345173
• Log P: 1.6994479
• 摩尔折射率: 114.6848 cm^3
• 极化性: 44.702343 Å^3
• 极化表面积: 61.55 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: 1.77
• LOG S: -2.65
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 10