N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 782139
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(noc1CN(C(=O)c1cc2nc(sc2cc1)C)C)c1ccncc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H15N5O2S/c1-11-20-14-9-13(3-4-15(14)26-11)18(24)23(2)10-16-21-17(22-25-16)12-5-7-19-8-6-12/h3-9H,10H2,1-2H3
• InChIKey: GCQKRNOAARGRLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.356653
• LogD (pH = 7.4): 2.357365
• Log P: 2.357374
• 摩尔折射率: 108.2511 cm^3
• 极化性: 37.99108 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4