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

• ChemBase编号: 787519
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(no1)c1ccccc1)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22-11-5-8-15(22)9-12-23-13-10-19-17(23)18-20-16(21-24-18)14-6-3-2-4-7-14/h2-4,6-7,10,13,15H,5,8-9,11-12H2,1H3
• InChIKey: RAPDIODUMRYFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39033058
• LogD (pH = 7.4): 0.7189649
• Log P: 3.1840746
• 摩尔折射率: 125.0994 cm^3
• 极化性: 35.75431 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.45
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5