N-{[3-(2-fluoro-6-methoxyphenyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 842656
• 分子式: C17H18FNO
• 平均质量: 271.3293232
• 单一同位素质量: 271.13724242
• SMILES: c1(c2c(F)cccc2OC)cc(CNC2CC2)ccc1
• Canonical SMILES: COc1cccc(c1c1cccc(c1)CNC1CC1)F
• InChI: InChI=1S/C17H18FNO/c1-20-16-7-3-6-15(18)17(16)13-5-2-4-12(10-13)11-19-14-8-9-14/h2-7,10,14,19H,8-9,11H2,1H3
• InChIKey: RLGPJSGXOJZPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluoro-6-methoxyphenyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-{[3-(2-fluoro-6-methoxyphenyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(2'-fluoro-6'-methoxybiphenyl-3-yl)methyl]cyclopropanamine

理论计算性质

Provided by Chembridge

• LOG S: -3.47
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.86

JChem

• 摩尔折射率: 78.333 cm^3
• 极化性: 31.631561 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45946342
• LogD (pH = 7.4): 1.5698946
• Log P: 3.6294153