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

• ChemBase编号: 594039
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(nonc1C)OCCNC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C15H26N4O3/c1-13-15(18-22-17-13)21-12-8-16-14(20)7-11-19-9-5-3-2-4-6-10-19/h2-12H2,1H3,(H,16,20)
• InChIKey: RCQAPDXZUSTWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4493744
• LogD (pH = 7.4): -1.6335969
• Log P: 1.020125
• 摩尔折射率: 84.6628 cm^3
• 极化性: 32.039364 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7