4-{1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

• ChemBase编号: 786532
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c2n(cnc2c2ccccc2)CC2CN(CC2)C)c2c(non2)ccc1
• Canonical SMILES: CN1CCC(C1)Cn1cnc(c1c1cccc2c1non2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-25-11-10-15(12-25)13-26-14-22-19(16-6-3-2-4-7-16)21(26)17-8-5-9-18-20(17)24-27-23-18/h2-9,14-15H,10-13H2,1H3
• InChIKey: RRSGVJSTHKUJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41162968
• LogD (pH = 7.4): 0.76366705
• Log P: 3.1131716
• 摩尔折射率: 105.3335 cm^3
• 极化性: 43.560177 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.93
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4