{[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(thiophen-3-ylmethyl)amine

• ChemBase编号: 765621
• 分子式: C22H19FN2OS
• 平均质量: 378.4624632
• 单一同位素质量: 378.12021246
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1cscc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCc1cscc1
• InChI: InChI=1S/C22H19FN2OS/c1-26-20-4-2-3-17(10-20)22-18(13-24-12-15-7-8-27-14-15)9-16-5-6-19(23)11-21(16)25-22/h2-11,14,24H,12-13H2,1H3
• InChIKey: YAFNGHDVNCCRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1782398
• LogD (pH = 7.4): 3.655996
• Log P: 5.2122707
• 摩尔折射率: 106.3895 cm^3
• 极化性: 43.53933 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.66
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5