5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 367317
• 分子式: C18H16N4O3S2
• 平均质量: 400.47464
• 单一同位素质量: 400.06638239
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1nccs1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C18H16N4O3S2/c1-10(18-19-5-6-26-18)20-17(23)15-8-13(25-22-15)9-24-12-3-4-16-14(7-12)21-11(2)27-16/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: ATZJREPNEBYZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1,3-thiazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.04415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5698686
• LogD (pH = 7.4): 2.5731966
• Log P: 2.5732481
• 摩尔折射率: 101.2097 cm^3
• 极化性: 39.433517 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.57
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6