N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]thian-4-amine

• ChemBase编号: 502832
• 分子式: C11H19N3OS
• 平均质量: 241.35306
• 单一同位素质量: 241.12488324
• SMILES: n1c(onc1CC)C(NC1CCSCC1)C
• Canonical SMILES: CCc1noc(n1)C(NC1CCSCC1)C
• InChI: InChI=1S/C11H19N3OS/c1-3-10-13-11(15-14-10)8(2)12-9-4-6-16-7-5-9/h8-9,12H,3-7H2,1-2H3
• InChIKey: GTHZQANKJDBTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]thian-4-amine
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]thian-4-amine
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.024309954
• LogD (pH = 7.4): 1.6437835
• Log P: 1.9797671
• 摩尔折射率: 67.4474 cm^3
• 极化性: 25.796383 Å^3
• 极化表面积: 50.95 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.51
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4