4-benzyl-3-ethyl-1-(1H-imidazol-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 615491
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc[nH]c1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H24N4O/c1-2-17-13-21(12-16-10-19-14-20-16)9-8-18(23)22(17)11-15-6-4-3-5-7-15/h3-7,10,14,17H,2,8-9,11-13H2,1H3,(H,19,20)
• InChIKey: MSFSDDPITVKDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1H-imidazol-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1H-imidazol-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(1H-imidazol-4-ylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.908629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3801496
• LogD (pH = 7.4): 1.5827155
• Log P: 1.7250956
• 摩尔折射率: 91.0193 cm^3
• 极化性: 35.313427 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.5
• LOG S: -2.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5