N-methyl-2-[2-(4-phenyl-1H-imidazol-1-yl)phenoxy]acetamide

• ChemBase编号: 498222
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(cc(nc1)c1ccccc1)c1c(OCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)COc1ccccc1n1cnc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-19-18(22)12-23-17-10-6-5-9-16(17)21-11-15(20-13-21)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,19,22)
• InChIKey: XTUVHFLGOFZRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(4-phenyl-1H-imidazol-1-yl)phenoxy]acetamide
• IUPAC传统名: N-methyl-2-[2-(4-phenylimidazol-1-yl)phenoxy]acetamide
• 别名: N-methyl-2-[2-(4-phenyl-1H-imidazol-1-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.292512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.29005
• LogD (pH = 7.4): 2.5027833
• Log P: 2.5065315
• 摩尔折射率: 98.0373 cm^3
• 极化性: 35.812237 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: 2.78
• LOG S: -3.82
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5