4-(4-fluorophenyl)-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 319273
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(cc(c2ccc(cc2)F)ccc1O)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccc(cc1)F)Cc1nocc1
• InChI: InChI=1S/C18H17FN2O2/c1-21(12-17-8-9-23-20-17)11-15-10-14(4-7-18(15)22)13-2-5-16(19)6-3-13/h2-10,22H,11-12H2,1H3
• InChIKey: BPHRHJIAXOSXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 4-(4-fluorophenyl)-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenol
• 别名: 4'-fluoro-3-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.677541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8142805
• LogD (pH = 7.4): 3.298426
• Log P: 3.3928607
• 摩尔折射率: 87.4666 cm^3
• 极化性: 34.139523 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.14
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5