1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 791011
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: n1(c(ncc1)C1COCC1)CC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C19H23FN2O2/c20-17-3-1-2-16(12-17)19(5-10-23-11-6-19)14-22-8-7-21-18(22)15-4-9-24-13-15/h1-3,7-8,12,15H,4-6,9-11,13-14H2
• InChIKey: XCADVOCQQINOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(oxolan-3-yl)imidazole
• 别名: 1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5187397
• LogD (pH = 7.4): 2.322681
• Log P: 2.4101548
• 摩尔折射率: 90.3489 cm^3
• 极化性: 34.51212 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.21
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4