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

• ChemBase编号: 607692
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(nnc(o1)C)c1c([C@H]2[C@@H](Cc3c2cccc3)O)cccc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1c1ccccc1c1nnc(o1)C)cccc2
• InChI: InChI=1S/C18H16N2O2/c1-11-19-20-18(22-11)15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-16(17)21/h2-9,16-17,21H,10H2,1H3/t16-,17+/m1/s1
• InChIKey: ZGXHJGHZXJWKAY-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.222264
• LogD (pH = 7.4): 2.2222643
• Log P: 2.2222643
• 摩尔折射率: 95.6432 cm^3
• 极化性: 32.325546 Å^3
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.82
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 2