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

• ChemBase编号: 791734
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-13-23-19-10-17(6-7-21(19)29-13)27-12-18-11-20(25-28-18)22(26)24-16-8-14-4-2-3-5-15(14)9-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,24,26)
• InChIKey: BZROYUUVVZVLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6576307
• LogD (pH = 7.4): 3.660796
• Log P: 3.6608415
• 摩尔折射率: 109.9152 cm^3
• 极化性: 42.700123 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: 4.13
• LOG S: -6.67
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5