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

• ChemBase编号: 781993
• 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)NC1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13-6-8-15(11-21-13)25-12-16-10-19(23-26-16)20(24)22-18-9-7-14-4-2-3-5-17(14)18/h2-6,8,10-11,18H,7,9,12H2,1H3,(H,22,24)
• InChIKey: IKTWWUADSUTNBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2584436
• LogD (pH = 7.4): 2.463714
• Log P: 2.467156
• 摩尔折射率: 96.6844 cm^3
• 极化性: 36.526405 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: 3.22
• LOG S: -5.34
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5