N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 442608
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: n1c(scc1CC(=O)N[C@H]1c2c(C[C@H]1O)cccc2)c1ccccc1
• Canonical SMILES: O=C(N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N2O2S/c23-17-10-14-8-4-5-9-16(14)19(17)22-18(24)11-15-12-25-20(21-15)13-6-2-1-3-7-13/h1-9,12,17,19,23H,10-11H2,(H,22,24)/t17-,19+/m1/s1
• InChIKey: WAUTYIHSJOVZOA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.981921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2907853
• LogD (pH = 7.4): 3.2909317
• Log P: 3.2909346
• 摩尔折射率: 107.5774 cm^3
• 极化性: 38.2692 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.97
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4