N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 447261
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-13-18(24-14(2)20-13)11-19(22)21-16-9-6-10-17(16)23-12-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-12H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: HSCHZGUVHDJNLH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7189121
• LogD (pH = 7.4): 2.7207687
• Log P: 2.7207925
• 摩尔折射率: 95.2477 cm^3
• 极化性: 37.116302 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.88
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6