4-(1H-imidazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 450029
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1ccnc1)Cc1ccncc1)C
• InChI: InChI=1S/C27H28N4O2/c1-21(2)19-33-26-9-3-22(4-10-26)17-31(18-23-11-13-28-14-12-23)27(32)24-5-7-25(8-6-24)30-16-15-29-20-30/h3-16,20-21H,17-19H2,1-2H3
• InChIKey: WWCKMZSXBWWTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.767373
• LogD (pH = 7.4): 4.31814
• Log P: 4.3523083
• 摩尔折射率: 140.1539 cm^3
• 极化性: 50.271328 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -6.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8