1-methanesulfonyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepane

• ChemBase编号: 630252
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCCN(CC1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-13-15(19-16(18-13)14-7-4-3-5-8-14)17(22)20-9-6-10-21(12-11-20)25(2,23)24/h3-5,7-8H,6,9-12H2,1-2H3,(H,18,19)
• InChIKey: JXJHVFLEROGRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-methanesulfonyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1,4-diazepane
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.570768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3857724
• LogD (pH = 7.4): 0.391627
• Log P: 0.3919626
• 摩尔折射率: 106.5516 cm^3
• 极化性: 37.66623 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2