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

• ChemBase编号: 335460
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ccccc1c1nccn1C)C
• InChI: InChI=1S/C17H20N4O2/c1-12-11-19-15(22)7-9-21(12)17(23)14-6-4-3-5-13(14)16-18-8-10-20(16)2/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,22)
• InChIKey: RWXWIWGHYYPSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28589016
• LogD (pH = 7.4): 0.76398754
• Log P: 0.7779941
• 摩尔折射率: 97.8356 cm^3
• 极化性: 33.5361 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -2.1
• LOG S: -0.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2