1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 782471
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C16H20N4O/c1-13-10-18-16(21)6-8-19(13)11-14-2-4-15(5-3-14)20-9-7-17-12-20/h2-5,7,9,12-13H,6,8,10-11H2,1H3,(H,18,21)
• InChIKey: YKHMIWPLEWYBHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5023317
• LogD (pH = 7.4): -0.41335726
• Log P: 1.0545866
• 摩尔折射率: 92.5018 cm^3
• 极化性: 32.311153 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3