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

• ChemBase编号: 385160
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-21-14-7-13(3-4-16(14)27-12)25-9-17-22-15(8-26-17)18(24)20-10-19(11-23)5-2-6-19/h3-4,7-8,23H,2,5-6,9-11H2,1H3,(H,20,24)
• InChIKey: QYNOKAZPKKLFCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.20904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5977695
• LogD (pH = 7.4): 1.6008924
• Log P: 1.6009386
• 摩尔折射率: 99.0005 cm^3
• 极化性: 39.292305 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.49
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7