2-(dimethyl-1,3-thiazol-5-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

• ChemBase编号: 679427
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-9-14(21-10(2)17-9)8-15(20)18-16-12-6-4-3-5-11(12)7-13(16)19/h3-6,13,16,19H,7-8H2,1-2H3,(H,18,20)/t13-,16-/m1/s1
• InChIKey: LWYOXZPPJFEZOQ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.931348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2653079
• LogD (pH = 7.4): 1.2671635
• Log P: 1.2671884
• 摩尔折射率: 81.6641 cm^3
• 极化性: 31.529093 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.91
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3