1-ethyl-6-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole

• ChemBase编号: 567343
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2n(ccc2cc1)CC)Cc1nnc(o1)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C23H21N5O/c1-3-27-12-11-17-9-10-19(13-20(17)27)23-22(18-7-5-4-6-8-18)24-15-28(23)14-21-26-25-16(2)29-21/h4-13,15H,3,14H2,1-2H3
• InChIKey: JYERYMBTHRYCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylimidazol-4-yl}indole
• 别名: 1-ethyl-6-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.04764
• LogD (pH = 7.4): 3.256488
• Log P: 3.260144
• 摩尔折射率: 113.7251 cm^3
• 极化性: 46.169464 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 5.27
• LOG S: -6.5
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5