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

• ChemBase编号: 567448
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(noc1CN(C(=O)c1cc2sc(nc2cc1)C)C)c1ncccc1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H15N5O2S/c1-11-20-13-7-6-12(9-15(13)26-11)18(24)23(2)10-16-21-17(22-25-16)14-5-3-4-8-19-14/h3-9H,10H2,1-2H3
• InChIKey: CSAKFOTWHGUWNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7439327
• LogD (pH = 7.4): 2.74448
• Log P: 2.744487
• 摩尔折射率: 107.8791 cm^3
• 极化性: 38.002632 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: 1.34
• LOG S: -3.01
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4