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

• ChemBase编号: 473406
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1cc(no1)c1cnccc1)C)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H16N4O2S/c1-12-21-17-8-13(5-6-18(17)26-12)19(24)23(2)11-15-9-16(22-25-15)14-4-3-7-20-10-14/h3-10H,11H2,1-2H3
• InChIKey: LBEJJUHCZPDGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3427656
• LogD (pH = 7.4): 2.3587434
• Log P: 2.3589518
• 摩尔折射率: 98.9806 cm^3
• 极化性: 39.52741 Å^3
• 极化表面积: 72.12 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: 2.26
• LOG S: -4.33
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4