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

• ChemBase编号: 589971
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(cc(o1)CN(C(=O)CC1c2c(CC1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CC1CCc2c1cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H21N3O2/c1-24(14-18-12-20(23-26-18)17-6-4-10-22-13-17)21(25)11-16-9-8-15-5-2-3-7-19(15)16/h2-7,10,12-13,16H,8-9,11,14H2,1H3
• InChIKey: ILCPSCROKWZCFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8410952
• LogD (pH = 7.4): 2.8569036
• Log P: 2.8571098
• 摩尔折射率: 99.9092 cm^3
• 极化性: 39.25974 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.36
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5