ethyl 5-{[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 700818
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-2-25-19(24)17-16(20-12-21-17)18(23)22-14-9-6-10-15(14)26-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,2,6,9-11H2,1H3,(H,20,21)(H,22,23)/t14-,15-/m1/s1
• InChIKey: LATPAKYRAKTKRB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.423902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9983888
• LogD (pH = 7.4): 1.3160216
• Log P: 2.0426264
• 摩尔折射率: 96.4058 cm^3
• 极化性: 36.89571 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8