(1R,2S)-1-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 733468
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(noc1CN[C@@H]1c2c(C[C@@H]1O)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CN[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-12-6-2-4-8-14(12)19-21-17(24-22-19)11-20-18-15-9-5-3-7-13(15)10-16(18)23/h2-9,16,18,20,23H,10-11H2,1H3/t16-,18+/m0/s1
• InChIKey: JUZACMWXVIWJLJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.372371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4982967
• LogD (pH = 7.4): 3.4763207
• Log P: 3.526398
• 摩尔折射率: 103.2563 cm^3
• 极化性: 35.77291 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.04
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4