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

• ChemBase编号: 327879
• 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)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccn1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-24(14-17-13-20(23-26-17)19-8-4-5-11-22-19)21(25)12-16-10-9-15-6-2-3-7-18(15)16/h2-8,11,13,16H,9-10,12,14H2,1H3
• InChIKey: SGMALDXZTGNHFC-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-2-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-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[3-(2-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): 3.2429514
• LogD (pH = 7.4): 3.24296
• Log P: 3.2429602
• 摩尔折射率: 99.5372 cm^3
• 极化性: 39.266106 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: 1.84
• LOG S: -3.31
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5