N-{2-methoxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}butanamide

• ChemBase编号: 562050
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(c(NC(=O)CCC)cc2)OC)ccn1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H21N5O2/c1-4-5-16(24)22-14-7-6-13(10-15(14)25-3)23-9-8-19-18(23)17-12(2)20-11-21-17/h6-11H,4-5H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: PQRZVNBWOXDGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}butanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenyl}butanamide
• 别名: N-[2-methoxy-4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.077667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4882447
• LogD (pH = 7.4): 1.9093199
• Log P: 1.9192255
• 摩尔折射率: 117.0859 cm^3
• 极化性: 37.335857 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.47
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6