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

• ChemBase编号: 425516
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCCc2ncsc2)cc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCc1cscn1
• InChI: InChI=1S/C19H17N5OS/c1-2-4-14(5-3-1)10-18-23-19(25-24-18)15-6-7-17(21-11-15)20-9-8-16-12-26-13-22-16/h1-7,11-13H,8-10H2,(H,20,21)
• InChIKey: FAOUQHUUOQQBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.957106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6180916
• LogD (pH = 7.4): 3.740543
• Log P: 3.7423615
• 摩尔折射率: 113.4706 cm^3
• 极化性: 38.2824 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.73
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7