1-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 592026
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-3-22-16-8-5-4-7-15(16)19-17(22)13-20-9-6-10-21(12-11-20)18(23)14-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: VSKNFSQGCNTUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-ethyl-2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30253583
• LogD (pH = 7.4): 0.7523045
• Log P: 0.81440336
• 摩尔折射率: 94.1236 cm^3
• 极化性: 37.518326 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5