N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(morpholin-2-yl)acetamide

• ChemBase编号: 843939
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(c(nc([nH]1)CNC(=O)CC1OCCNC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(CC1OCCNC1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H22FN5O2/c22-15-5-3-4-14(10-15)20-21(17-6-1-2-7-24-17)27-18(26-20)13-25-19(28)11-16-12-23-8-9-29-16/h1-7,10,16,23H,8-9,11-13H2,(H,25,28)(H,26,27)
• InChIKey: MAKSHZJDPNUOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(morpholin-2-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.914159
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4233931
• LogD (pH = 7.4): 0.29212803
• Log P: 1.3704692
• 摩尔折射率: 105.3008 cm^3
• 极化性: 43.37967 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: 1.01
• LOG S: -2.94
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6