1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 512794
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C2N(C(=O)Cn3c(ncc3)c3ccccc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13-17(21-25-20-13)15-8-5-10-23(15)16(24)12-22-11-9-19-18(22)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12H2,1H3
• InChIKey: HNUUORRSMBIALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 3-methyl-4-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8031732
• LogD (pH = 7.4): 1.3468453
• Log P: 1.3655292
• 摩尔折射率: 103.0501 cm^3
• 极化性: 35.412918 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.01
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4