N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 451695
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(=O)n(CC(=O)N[C@@H]2[C@@H](OCc3ccccc3)CCCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-18(13-22-12-6-11-20-19(22)24)21-16-9-4-5-10-17(16)25-14-15-7-2-1-3-8-15/h1-3,6-8,11-12,16-17H,4-5,9-10,13-14H2,(H,21,23)/t16-,17-/m0/s1
• InChIKey: AZNVZSKSYABKJE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.104571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5639528
• LogD (pH = 7.4): 1.5639528
• Log P: 1.5639529
• 摩尔折射率: 94.5185 cm^3
• 极化性: 36.410515 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.85
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6