(3S)-3-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]azepan-2-one

• ChemBase编号: 783068
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2c(nc([nH]2)CC)C)n(cnc1c1ccccc1)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: CCc1nc(c([nH]1)c1c(ncn1[C@H]1CCCCNC1=O)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-17-24-14(2)18(25-17)20-19(15-9-5-4-6-10-15)23-13-26(20)16-11-7-8-12-22-21(16)27/h4-6,9-10,13,16H,3,7-8,11-12H2,1-2H3,(H,22,27)(H,24,25)/t16-/m0/s1
• InChIKey: HQYZZJHONALMDB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]azepan-2-one
• IUPAC传统名: (3S)-3-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]azepan-2-one
• 别名: (3S)-3-(2'-ethyl-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.3172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4584048
• LogD (pH = 7.4): 2.352569
• Log P: 2.3922951
• 摩尔折射率: 104.8696 cm^3
• 极化性: 42.779423 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.0
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4