N,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzothiazol-2-amine

• ChemBase编号: 771783
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc2c(s1)cc(cc2)C)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H15N5OS/c1-11-6-7-12-14(9-11)24-17(19-12)22(2)10-15-20-16(21-23-15)13-5-3-4-8-18-13/h3-9H,10H2,1-2H3
• InChIKey: YSZNDEGBAOMGOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6769814
• LogD (pH = 7.4): 4.677658
• Log P: 4.6776667
• 摩尔折射率: 103.5097 cm^3
• 极化性: 36.284348 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 3.36
• LOG S: -4.53
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4