2-(5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile

• ChemBase编号: 705055
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2oc(cc2)c2c(C#N)cccc2)n(ccn1)C[C@H]1OCCC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)c1nccn1C[C@@H]1CCCO1
• InChI: InChI=1S/C19H17N3O2/c20-12-14-4-1-2-6-16(14)17-7-8-18(24-17)19-21-9-10-22(19)13-15-5-3-11-23-15/h1-2,4,6-10,15H,3,5,11,13H2/t15-/m0/s1
• InChIKey: AHBLCSNGJOYAAM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}furan-2-yl)benzonitrile
• 别名: 2-(5-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9173033
• LogD (pH = 7.4): 3.0041273
• Log P: 3.0053804
• 摩尔折射率: 100.392 cm^3
• 极化性: 36.175922 Å^3
• 极化表面积: 63.98 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 63.98 Å^2
• 可自由旋转的化学键: 4