N-[1-(1H-imidazol-2-yl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 595866
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H17N5O3S/c1-10(17-19-5-6-20-17)21-18(24)14-8-26-16(23-14)9-25-12-3-4-15-13(7-12)22-11(2)27-15/h3-8,10H,9H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: QXHPEXSLUQMKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9278962
• LogD (pH = 7.4): 1.5050527
• Log P: 1.5264966
• 摩尔折射率: 97.673 cm^3
• 极化性: 38.444016 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 0.15
• LOG S: -3.43
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6