N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 566563
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c1-13-19-16(12-23-13)18(21)20-15-9-5-6-10-17(15)22-11-14-7-3-2-4-8-14/h2-4,7-8,12,15,17H,5-6,9-11H2,1H3,(H,20,21)/t15-,17-/m0/s1
• InChIKey: WICBZWXRJOKVLO-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.727509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3072336
• LogD (pH = 7.4): 3.3072364
• Log P: 3.3072367
• 摩尔折射率: 91.0497 cm^3
• 极化性: 35.16096 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5