N-{3-[({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-(4-methylpiperazine-1-carbonyl)phenyl}acetamide

• ChemBase编号: 786203
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: c1(oc(cc1)CNCc1cc(C(=O)N2CCN(CC2)C)cc(NC(=O)C)c1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(CNCc2ccc(o2)c2ccccc2Cl)cc(c1)NC(=O)C
• InChI: InChI=1S/C26H29ClN4O3/c1-18(32)29-21-14-19(13-20(15-21)26(33)31-11-9-30(2)10-12-31)16-28-17-22-7-8-25(34-22)23-5-3-4-6-24(23)27/h3-8,13-15,28H,9-12,16-17H2,1-2H3,(H,29,32)
• InChIKey: AGIMEFLCESMTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-(4-methylpiperazine-1-carbonyl)phenyl}acetamide
• IUPAC传统名: N-{3-[({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-(4-methylpiperazine-1-carbonyl)phenyl}acetamide
• 别名: N-{3-[({[5-(2-chlorophenyl)-2-furyl]methyl}amino)methyl]-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.915357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10477685
• LogD (pH = 7.4): 2.574588
• Log P: 2.870408
• 摩尔折射率: 135.9129 cm^3
• 极化性: 52.532784 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 7