N,5-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 845839
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(oc(nn1)C)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(c1nnc(o1)C)C
• InChI: InChI=1S/C14H19N3OS/c1-11-5-7-13(8-6-11)19-10-4-9-17(3)14-16-15-12(2)18-14/h5-8H,4,9-10H2,1-3H3
• InChIKey: WCJZLGWFUNNPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N,5-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• 别名: N,5-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7695847
• LogD (pH = 7.4): 2.7695854
• Log P: 2.7695854
• 摩尔折射率: 82.1299 cm^3
• 极化性: 30.104794 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6