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

• ChemBase编号: 529833
• 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)NC1(C(=O)N)CCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C19H20N4O4S/c1-11-21-13-8-12(4-5-15(13)28-11)26-10-16-22-14(9-27-16)17(24)23-19(18(20)25)6-2-3-7-19/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,20,25)(H,23,24)
• InChIKey: IUMBFGDVBXGURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5292836
• LogD (pH = 7.4): 1.5324088
• Log P: 1.5324526
• 摩尔折射率: 100.6445 cm^3
• 极化性: 39.904438 Å^3
• 极化表面积: 120.34 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: -0.09
• LOG S: -3.35
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6