4-[(2-methoxyphenyl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 482119
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCN(Cc2c(OC)cccc2)CC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H25N3O3/c1-16-13-18-14-19(7-8-21(18)28-16)23-22(26)25-11-9-24(10-12-25)15-17-5-3-4-6-20(17)27-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,26)
• InChIKey: JNMYOOCCKLXILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methoxyphenyl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: 4-(2-methoxybenzyl)-N-(2-methyl-1-benzofuran-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.14418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0855932
• LogD (pH = 7.4): 3.0492754
• Log P: 3.097369
• 摩尔折射率: 110.5078 cm^3
• 极化性: 42.75924 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4