ethyl 5-[(2S,4R,6R)-4-acetamido-6-phenyloxan-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 691714
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(c([nH]c(=O)[nH]1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccccc1
• InChI: InChI=1S/C19H23N3O5/c1-3-26-18(24)17-16(21-19(25)22-17)15-10-13(20-11(2)23)9-14(27-15)12-7-5-4-6-8-12/h4-8,13-15H,3,9-10H2,1-2H3,(H,20,23)(H2,21,22,25)/t13-,14-,15+/m1/s1
• InChIKey: ZXLFSZFRCQZDNM-KFWWJZLASA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2S,4R,6R)-4-acetamido-6-phenyloxan-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(2S,4R,6R)-4-acetamido-6-phenyloxan-2-yl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(2S*,4R*,6R*)-4-(acetylamino)-6-phenyltetrahydro-2H-pyran-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.47047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6676778
• LogD (pH = 7.4): 0.6354364
• Log P: 0.66810757
• 摩尔折射率: 98.0602 cm^3
• 极化性: 37.642582 Å^3
• 极化表面积: 105.76 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: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 113.28 Å^2
• 可自由旋转的化学键: 6