5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 751808
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-12-8-16(27-24-12)9-15-10-26-11-17(15)22-20(25)18-13(2)21-19(23-18)14-6-4-3-5-7-14/h3-8,15,17H,9-11H2,1-2H3,(H,21,23)(H,22,25)/t15-,17+/m1/s1
• InChIKey: GQCCCRPJSPDZOA-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6101675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7518827
• LogD (pH = 7.4): 1.7557857
• Log P: 1.7582059
• 摩尔折射率: 111.6547 cm^3
• 极化性: 38.53411 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5