7-fluoro-3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 383054
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1sccc1C
• InChI: InChI=1S/C19H21FN2O2S/c1-13-5-8-25-18(13)12-22(6-7-24-2)11-15-9-14-3-4-16(20)10-17(14)21-19(15)23/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,21,23)
• InChIKey: GITDXVQLZSNIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9414687
• LogD (pH = 7.4): 2.7127173
• Log P: 3.6671705
• 摩尔折射率: 100.9414 cm^3
• 极化性: 37.252052 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7