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

• ChemBase编号: 405800
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H30N4O/c1-4-18-14-24(15-19-16(3)22-20(5-2)23-19)12-11-21(26)25(18)13-17-9-7-6-8-10-17/h6-10,18H,4-5,11-15H2,1-3H3,(H,22,23)
• InChIKey: CXEVXUYMOQWNFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10647641
• LogD (pH = 7.4): 2.1147811
• Log P: 2.5185957
• 摩尔折射率: 105.0781 cm^3
• 极化性: 40.688087 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6