1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 848606
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(=O)NCC1C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C14H23ClN4O/c1-3-4-5-12-17-11(14(15)18-12)9-19-7-6-13(20)16-8-10(19)2/h10H,3-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: TUSOOVJBMNELBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.317796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3834345
• LogD (pH = 7.4): 1.2483944
• Log P: 1.2862172
• 摩尔折射率: 80.0615 cm^3
• 极化性: 31.247826 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.97
• LOG S: -2.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5