N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(morpholin-2-yl)acetamide

• ChemBase编号: 770214
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(nc([nH]1)CNC(=O)CC1OCCNC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(CC1OCCNC1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-15-5-7-16(8-6-15)21-22(18-4-2-3-9-24-18)27-19(26-21)14-25-20(28)12-17-13-23-10-11-29-17/h2-9,17,23H,10-14H2,1H3,(H,25,28)(H,26,27)
• InChIKey: RXBIYGCOXVGKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(morpholin-2-yl)acetamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.084953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0532143
• LogD (pH = 7.4): 0.6628777
• Log P: 1.7411886
• 摩尔折射率: 110.1256 cm^3
• 极化性: 45.52669 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.29
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6