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

• ChemBase编号: 329583
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1sccc1C)C
• InChI: InChI=1S/C20H23FN2OS/c1-13(2)10-23(12-19-14(3)6-7-25-19)11-16-8-15-4-5-17(21)9-18(15)22-20(16)24/h4-9,13H,10-12H2,1-3H3,(H,22,24)
• InChIKey: ISZNBGLBBAVOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6120883
• LogD (pH = 7.4): 2.9976213
• Log P: 4.9584494
• 摩尔折射率: 103.6421 cm^3
• 极化性: 38.379833 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.45
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 6