4-benzyl-3-ethyl-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 397753
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(=O)CCN(Cc2n(cnc2)CC(C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cncn1CC(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-20-15-24(16-21-12-23-17-25(21)13-18(2)3)11-10-22(27)26(20)14-19-8-6-5-7-9-19/h5-9,12,17-18,20H,4,10-11,13-16H2,1-3H3
• InChIKey: LUMDHCCRVSSDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4074204
• LogD (pH = 7.4): 2.7757366
• Log P: 3.031604
• 摩尔折射率: 110.0599 cm^3
• 极化性: 42.60582 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7