N-(3-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)acetamide

• ChemBase编号: 720950
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccc(N(c2ccccc2)C)cc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)N(c2ccccc2)C)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C28H32N4O2/c1-21(33)30-25-17-23(16-24(18-25)28(34)32-14-6-7-15-32)20-29-19-22-10-12-27(13-11-22)31(2)26-8-4-3-5-9-26/h3-5,8-13,16-18,29H,6-7,14-15,19-20H2,1-2H3,(H,30,33)
• InChIKey: QHIDPOJMHVWENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)acetamide
• IUPAC传统名: N-(3-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)acetamide
• 别名: N-[3-[({4-[methyl(phenyl)amino]benzyl}amino)methyl]-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2610778
• LogD (pH = 7.4): 2.9890568
• Log P: 3.8611698
• 摩尔折射率: 138.5773 cm^3
• 极化性: 52.057053 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -6.73
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8