N-(2,5-dimethyl-3-{1-[(2R)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 367512
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@@H]2OCCC2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)c1n(cnc1c1ccccc1)C[C@H]1CCCO1
• InChI: InChI=1S/C22H26N4O2/c1-15-12-20(16(2)26(15)24-17(3)27)22-21(18-8-5-4-6-9-18)23-14-25(22)13-19-10-7-11-28-19/h4-6,8-9,12,14,19H,7,10-11,13H2,1-3H3,(H,24,27)/t19-/m1/s1
• InChIKey: LCEGKHQGEWCNQM-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{1-[(2R)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{3-[(2R)-oxolan-2-ylmethyl]-5-phenylimidazol-4-yl}pyrrol-1-yl)acetamide
• 别名: N-(2,5-dimethyl-3-{4-phenyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.7900915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1280959
• LogD (pH = 7.4): 2.3146293
• Log P: 2.3177772
• 摩尔折射率: 111.2769 cm^3
• 极化性: 44.274567 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.91
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5