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

• ChemBase编号: 785871
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: C1(c2ccc(cc2)F)(CNc2c(C#N)ccc(c2)C)COCC1
• Canonical SMILES: N#Cc1ccc(cc1NCC1(COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN2O/c1-14-2-3-15(11-21)18(10-14)22-12-19(8-9-23-13-19)16-4-6-17(20)7-5-16/h2-7,10,22H,8-9,12-13H2,1H3
• InChIKey: VZGMHUWEICGCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.529705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6013992
• LogD (pH = 7.4): 3.6031516
• Log P: 3.603174
• 摩尔折射率: 90.2626 cm^3
• 极化性: 33.398167 Å^3
• 极化表面积: 45.05 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.97
• 极化表面积: 45.05 Å^2
• 可自由旋转的化学键: 4