N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 552540
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: N(C(=O)c1cc(NC(=O)c2cc3nc[nH]c3cc2)ccc1)c1c(cccc1C)C
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)c1ccc2c(c1)nc[nH]2)Nc1c(C)cccc1C
• InChI: InChI=1S/C23H20N4O2/c1-14-5-3-6-15(2)21(14)27-23(29)16-7-4-8-18(11-16)26-22(28)17-9-10-19-20(12-17)25-13-24-19/h3-13H,1-2H3,(H,24,25)(H,26,28)(H,27,29)
• InChIKey: QXVYRMMUJVNNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.537357
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.407894
• LogD (pH = 7.4): 4.4692297
• Log P: 4.4701166
• 摩尔折射率: 116.1179 cm^3
• 极化性: 43.40698 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.53
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4