N-{4-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide

• ChemBase编号: 319878
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)CC1CCOCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C23H25N3O2/c1-17(27)25-21-9-7-20(8-10-21)23-22(19-5-3-2-4-6-19)24-16-26(23)15-18-11-13-28-14-12-18/h2-10,16,18H,11-15H2,1H3,(H,25,27)
• InChIKey: UJVFHPSVWFVUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[3-(oxan-4-ylmethyl)-5-phenylimidazol-4-yl]phenyl}acetamide
• 别名: N-{4-[4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.159576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0864425
• LogD (pH = 7.4): 3.333633
• Log P: 3.3382514
• 摩尔折射率: 111.8439 cm^3
• 极化性: 44.912292 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5