1-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}azepane-2-carboxamide

• ChemBase编号: 652964
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(nonc1C)OCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H22N4O3/c1-10-13(16-20-15-10)19-9-7-14-12(18)11-6-4-3-5-8-17(11)2/h11H,3-9H2,1-2H3,(H,14,18)
• InChIKey: XXIIMWOADMSYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.696422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0473056
• LogD (pH = 7.4): -0.2737411
• Log P: 0.5504999
• 摩尔折射率: 75.1077 cm^3
• 极化性: 28.3792 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.75
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5