2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 631164
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(c3c(C)cccc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O/c1-15-6-3-4-7-20(15)24-10-5-11-25(13-12-24)21(26)17-8-9-18-19(14-17)23-16(2)22-18/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,22,23)
• InChIKey: XATIRRVTQSBBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5836453
• LogD (pH = 7.4): 2.9851835
• Log P: 2.992182
• 摩尔折射率: 104.7362 cm^3
• 极化性: 40.23738 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2