{3-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)-6-methoxyphenoxy]propyl}dimethylamine

• ChemBase编号: 397289
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(nc2c([nH]1)cc(cc2)F)c1c(c(OC)ccc1)OCCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCCN(C)C)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C19H22FN3O2/c1-23(2)10-5-11-25-18-14(6-4-7-17(18)24-3)19-21-15-9-8-13(20)12-16(15)22-19/h4,6-9,12H,5,10-11H2,1-3H3,(H,21,22)
• InChIKey: HLQRPUIIZOJGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)-6-methoxyphenoxy]propyl}dimethylamine
• IUPAC传统名: {3-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)-6-methoxyphenoxy]propyl}dimethylamine
• 别名: 3-[2-(6-fluoro-1H-benzimidazol-2-yl)-6-methoxyphenoxy]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 10.729358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21530162
• LogD (pH = 7.4): 1.3357192
• Log P: 3.051674
• 摩尔折射率: 106.0974 cm^3
• 极化性: 38.495792 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.69
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7