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

• ChemBase编号: 467085
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncc(cc1)CC)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1cnc(c1c1ccc(cn1)CC)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-3-16-9-10-18(23-13-16)22-21(17-7-5-4-6-8-17)24-15-27(22)14-20-25-19(26-29-20)11-12-28-2/h4-10,13,15H,3,11-12,14H2,1-2H3
• InChIKey: RLZVGQHGHGDWCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7775495
• LogD (pH = 7.4): 3.8577812
• Log P: 3.8589127
• 摩尔折射率: 111.1336 cm^3
• 极化性: 44.361195 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.81
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 8