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

• ChemBase编号: 492846
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(noc1CCNC1CCSC1)c1cnccc1
• Canonical SMILES: C1SCC(C1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C13H16N4OS/c1-2-10(8-14-5-1)13-16-12(18-17-13)3-6-15-11-4-7-19-9-11/h1-2,5,8,11,15H,3-4,6-7,9H2
• InChIKey: LBIZWTNUXFCZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8021741
• LogD (pH = 7.4): -0.35352892
• Log P: 1.3876591
• 摩尔折射率: 86.9444 cm^3
• 极化性: 29.651691 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.36
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5