N-{2-[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 382447
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c2oc(c(c2)C)C)c(ncn1CCNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1oc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-13-11-17(24-14(13)2)19-18(16-7-5-4-6-8-16)21-12-22(19)10-9-20-15(3)23/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)
• InChIKey: VJAYBCOPHWQHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(4,5-dimethylfuran-2-yl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(4,5-dimethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.79319
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.421031
• LogD (pH = 7.4): 2.473131
• Log P: 2.4738462
• 摩尔折射率: 93.6628 cm^3
• 极化性: 38.04881 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.14
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5