2-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 848255
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1CC(N(CC1)C)CCO)C)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc2oc(c(c2cc1OC)c1ccccc1)C
• InChI: InChI=1S/C24H30N2O3/c1-17-24(18-7-5-4-6-8-18)21-14-22(28-3)19(13-23(21)29-17)15-26-11-10-25(2)20(16-26)9-12-27/h4-8,13-14,20,27H,9-12,15-16H2,1-3H3
• InChIKey: LIWIMJKTQGFECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46033898
• LogD (pH = 7.4): 2.2335467
• Log P: 3.039626
• 摩尔折射率: 117.0689 cm^3
• 极化性: 47.684414 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -2.92
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5