2-methoxy-1-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 639166
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(c[nH]c1C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C13H22N4O2/c1-11-14-8-12(15-11)9-16-4-3-5-17(7-6-16)13(18)10-19-2/h8H,3-7,9-10H2,1-2H3,(H,14,15)
• InChIKey: WJJYVLWCFJFBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.442602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3980145
• LogD (pH = 7.4): -1.1903303
• Log P: -1.0394387
• 摩尔折射率: 73.1141 cm^3
• 极化性: 28.195963 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.38
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4