[7-fluoro-5-(5-fluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 383924
• 分子式: C16H15F2NO2
• 平均质量: 291.2926064
• 单一同位素质量: 291.10708517
• SMILES: c12c(cc(c3c(ccc(c3)F)OC)cc2F)CC(O1)CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2F)c1cc(F)ccc1OC
• InChI: InChI=1S/C16H15F2NO2/c1-20-15-3-2-11(17)7-13(15)9-4-10-5-12(8-19)21-16(10)14(18)6-9/h2-4,6-7,12H,5,8,19H2,1H3
• InChIKey: MZRJRBKONFVLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-fluoro-5-(5-fluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-fluoro-5-(5-fluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-fluoro-5-(5-fluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.072278306
• LogD (pH = 7.4): 1.0130963
• Log P: 2.8932042
• 摩尔折射率: 75.483 cm^3
• 极化性: 30.023993 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.43
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3