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

• ChemBase编号: 409217
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC1CCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H17N3O3S/c1-10-18-13-7-12(5-6-15(13)24-10)22-9-16-20-14(8-23-16)17(21)19-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,19,21)
• InChIKey: OCQAEGSXWUHCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.185527
• LogD (pH = 7.4): 2.1886516
• Log P: 2.1886961
• 摩尔折射率: 88.0969 cm^3
• 极化性: 34.973103 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.73
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5