7-fluoro-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 646766
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C20H22FN3O/c1-13-6-7-22-18(8-13)9-14(2)24(3)12-16-10-15-4-5-17(21)11-19(15)23-20(16)25/h4-8,10-11,14H,9,12H2,1-3H3,(H,23,25)
• InChIKey: XJLIUBDNWDSJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11129112
• LogD (pH = 7.4): 1.7685347
• Log P: 3.318652
• 摩尔折射率: 99.4471 cm^3
• 极化性: 36.91514 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.38
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5