2-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]acetonitrile

• ChemBase编号: 749351
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: C1(c2ccc(cc2)F)(CNc2ccc(cc2)CC#N)COCC1
• Canonical SMILES: N#CCc1ccc(cc1)NCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O/c20-17-5-3-16(4-6-17)19(10-12-23-14-19)13-22-18-7-1-15(2-8-18)9-11-21/h1-8,22H,9-10,12-14H2
• InChIKey: BWHQMFBHIOVJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]acetonitrile
• IUPAC传统名: 2-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]acetonitrile
• 别名: [4-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)phenyl]acetonitrile

理论计算性质

JChem

• Acid pKa: 14.803348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8630483
• LogD (pH = 7.4): 2.9284523
• Log P: 2.9293535
• 摩尔折射率: 89.7867 cm^3
• 极化性: 33.324745 Å^3
• 极化表面积: 45.05 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 45.05 Å^2
• 可自由旋转的化学键: 5