N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,4-dithiepan-6-amine

• ChemBase编号: 476730
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: n1c(noc1C(NC1CSCCSC1)C)c1ncccc1
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC1CSCCSC1
• InChI: InChI=1S/C14H18N4OS2/c1-10(16-11-8-20-6-7-21-9-11)14-17-13(18-19-14)12-4-2-3-5-15-12/h2-5,10-11,16H,6-9H2,1H3
• InChIKey: SLBMETXTNQVMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7877774
• LogD (pH = 7.4): 2.2039485
• Log P: 2.3745716
• 摩尔折射率: 98.9846 cm^3
• 极化性: 34.641796 Å^3
• 极化表面积: 63.84 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: 1.47
• LOG S: -1.8
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4