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

• ChemBase编号: 640996
• 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)CNCc1sccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNCc1cccs1
• InChI: InChI=1S/C22H19FN2OS/c1-26-19-5-2-4-16(11-19)22-17(13-24-14-20-6-3-9-27-20)10-15-7-8-18(23)12-21(15)25-22/h2-12,24H,13-14H2,1H3
• InChIKey: LERGAIADTMNLQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3543818
• LogD (pH = 7.4): 3.8898787
• Log P: 5.3447104
• 摩尔折射率: 106.1736 cm^3
• 极化性: 43.54204 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: -4.55
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5