7-fluoro-3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 795406
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23FN2O2/c1-15-3-5-16(6-4-15)13-24(9-10-26-2)14-18-11-17-7-8-19(22)12-20(17)23-21(18)25/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,23,25)
• InChIKey: LWVJJLQTTJYFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1210563
• LogD (pH = 7.4): 2.895182
• Log P: 3.7542892
• 摩尔折射率: 104.0515 cm^3
• 极化性: 38.581463 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: 3.26
• LOG S: -4.57
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7