[4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine

• ChemBase编号: 535419
• 分子式: C16H15FN2
• 平均质量: 254.3021032
• 单一同位素质量: 254.12192671
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1c[nH]c2c1cc(C)cc2)F
• InChI: InChI=1S/C16H15FN2/c1-10-2-5-16-13(6-10)14(9-19-16)12-7-11(8-18)3-4-15(12)17/h2-7,9,19H,8,18H2,1H3
• InChIKey: UUEIDHZXVOVHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine
• IUPAC传统名: [4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine
• 别名: 1-[4-fluoro-3-(5-methyl-1H-indol-3-yl)phenyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.605612
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 0.5238796
• LogD (pH = 7.4): 1.5398026
• Log P: 3.5011249
• 摩尔折射率: 76.0117 cm^3
• 极化性: 31.3669 Å^3
• 极化表面积: 41.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.24
• 极化表面积: 41.81 Å^2
• 可自由旋转的化学键: 2