N-{4-methoxy-3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 788542
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(ncc1)C(c1ccccc1)C)c1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1C(c1ccccc1)C)NC(=O)C
• InChI: InChI=1S/C20H21N3O2/c1-14(16-7-5-4-6-8-16)20-21-11-12-23(20)18-13-17(22-15(2)24)9-10-19(18)25-3/h4-14H,1-3H3,(H,22,24)
• InChIKey: LOWFROHZVJBSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{4-methoxy-3-[2-(1-phenylethyl)imidazol-1-yl]phenyl}acetamide
• 别名: N-{4-methoxy-3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.773268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.575704
• LogD (pH = 7.4): 3.276942
• Log P: 3.3168402
• 摩尔折射率: 109.0697 cm^3
• 极化性: 38.018993 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: 3.23
• LOG S: -4.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5