2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 544895
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1c(cc(o1)CNC(=O)CC1c2c(CC1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H22N2O3/c1-26-18-7-4-6-17(11-18)21-13-19(27-24-21)14-23-22(25)12-16-10-9-15-5-2-3-8-20(15)16/h2-8,11,13,16H,9-10,12,14H2,1H3,(H,23,25)
• InChIKey: VIAXFAZHBZSSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.775577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6934345
• LogD (pH = 7.4): 3.6934347
• Log P: 3.693435
• 摩尔折射率: 103.6326 cm^3
• 极化性: 40.82798 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6