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

• ChemBase编号: 700468
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(n(ccn1)CC)CN1CCC(=O)NCC1C
• Canonical SMILES: CCn1ccnc1CN1CCC(=O)NCC1C
• InChI: InChI=1S/C12H20N4O/c1-3-15-7-5-13-11(15)9-16-6-4-12(17)14-8-10(16)2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,14,17)
• InChIKey: UVZQTGSZRWHAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 66.4805 cm^3
• 极化性: 25.644096 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
• Acid pKa: 14.524542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.621127
• LogD (pH = 7.4): -0.330384
• Log P: -0.17339739

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.42