4-methyl-N-{2-methyl-5-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamido]phenyl}benzamide

• ChemBase编号: 776256
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: n1c([nH]c2c1cc(CC(=O)Nc1cc(NC(=O)c3ccc(cc3)C)c(cc1)C)cc2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H24N4O2/c1-15-4-8-19(9-5-15)25(31)29-22-14-20(10-6-16(22)2)28-24(30)13-18-7-11-21-23(12-18)27-17(3)26-21/h4-12,14H,13H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)
• InChIKey: CFGGJKKOGZWRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-methyl-5-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{2-methyl-5-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamido]phenyl}benzamide
• 别名: 4-methyl-N-(2-methyl-5-{[(2-methyl-1H-benzimidazol-5-yl)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.646414
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8168545
• LogD (pH = 7.4): 4.5430665
• Log P: 4.5733466
• 摩尔折射率: 124.61 cm^3
• 极化性: 47.03169 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.98
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5