3-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)benzonitrile

• ChemBase编号: 770805
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)CC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)Cn1ccnc1c1cccc(c1)C#N
• InChI: InChI=1S/C17H19N3O2/c18-11-14-2-1-3-15(10-14)16-19-6-7-20(16)12-17(13-21)4-8-22-9-5-17/h1-3,6-7,10,21H,4-5,8-9,12-13H2
• InChIKey: AHMTWYVGQNBPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)benzonitrile
• IUPAC传统名: 3-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}imidazol-2-yl)benzonitrile
• 别名: 3-(1-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-imidazol-2-yl)benzonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 71.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.053744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9024928
• LogD (pH = 7.4): 1.4585911
• Log P: 1.4783348
• 摩尔折射率: 94.199 cm^3
• 极化性: 32.62889 Å^3
• 极化表面积: 71.07 Å^2