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

• ChemBase编号: 443398
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H20N4O4S/c1-11-21-14-7-13(4-5-16(14)28-11)26-10-17-22-15(9-27-17)19(25)23-6-2-3-12(8-23)18(20)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H2,20,24)
• InChIKey: OWWUTIWVKABXNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.089653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9211455
• LogD (pH = 7.4): 0.9242744
• Log P: 0.92431444
• 摩尔折射率: 101.2315 cm^3
• 极化性: 39.904377 Å^3
• 极化表面积: 111.55 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: 6
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.5
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5