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

• ChemBase编号: 735448
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: C1(c2cc(F)ccc2)(CNc2c(ccc(C#N)c2)O)COCC1
• Canonical SMILES: N#Cc1ccc(c(c1)NCC1(CCOC1)c1cccc(c1)F)O
• InChI: InChI=1S/C18H17FN2O2/c19-15-3-1-2-14(9-15)18(6-7-23-12-18)11-21-16-8-13(10-20)4-5-17(16)22/h1-5,8-9,21-22H,6-7,11-12H2
• InChIKey: CZZOUJMVGHKWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.540794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7693038
• LogD (pH = 7.4): 2.7540076
• Log P: 2.7861872
• 摩尔折射率: 87.2023 cm^3
• 极化性: 32.256233 Å^3
• 极化表面积: 65.28 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: 2
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 4