N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 392059
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-6-7-17(11-21-13)25-12-18-10-19(23-26-18)20(24)22-16-8-14-4-2-3-5-15(14)9-16/h2-7,10-11,16H,8-9,12H2,1H3,(H,22,24)
• InChIKey: MUWVPCDWENHYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1025362
• LogD (pH = 7.4): 2.3078067
• Log P: 2.3112485
• 摩尔折射率: 96.8384 cm^3
• 极化性: 36.52863 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: 2.82
• LOG S: -5.52
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5