1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}azepane-2-carboxamide

• ChemBase编号: 862814
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H24N4OS/c1-17-9-5-3-4-6-12(17)13(19)15-8-11-20-14-16-7-10-18(14)2/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,19)
• InChIKey: DSUHTTHYCITFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.417681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89781
• LogD (pH = 7.4): 0.9969692
• Log P: 1.5514859
• 摩尔折射率: 83.6558 cm^3
• 极化性: 32.39348 Å^3
• 极化表面积: 50.16 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: 1.36
• LOG S: -2.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5