4-fluoro-2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenol

• ChemBase编号: 615620
• 分子式: C18H17FN2O
• 平均质量: 296.3387832
• 单一同位素质量: 296.13249139
• SMILES: c1(CN(Cc2c3c(cncc3)ccc2)C)c(ccc(c1)F)O
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cc(F)ccc1O
• InChI: InChI=1S/C18H17FN2O/c1-21(12-15-9-16(19)5-6-18(15)22)11-14-4-2-3-13-10-20-8-7-17(13)14/h2-10,22H,11-12H2,1H3
• InChIKey: NBALVBXFPXYAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 4-fluoro-2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenol
• 别名: 4-fluoro-2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9846168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05949598
• LogD (pH = 7.4): 1.7138023
• Log P: 2.2311742
• 摩尔折射率: 85.7039 cm^3
• 极化性: 33.84453 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.14
• LOG S: -2.46
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4