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

• ChemBase编号: 706764
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(onc1CNC(=O)C1N(C)CCCCC1)c1sccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C15H20N4O2S/c1-19-8-4-2-3-6-11(19)14(20)16-10-13-17-15(21-18-13)12-7-5-9-22-12/h5,7,9,11H,2-4,6,8,10H2,1H3,(H,16,20)
• InChIKey: MFQICLQKYOQWJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.625792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019313699
• LogD (pH = 7.4): 1.7135218
• Log P: 2.2450907
• 摩尔折射率: 96.0108 cm^3
• 极化性: 33.00551 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4