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

• ChemBase编号: 356843
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CCN1CCCC1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)F)CCN1CCCC1
• InChI: InChI=1S/C17H22FN3O/c1-20(8-9-21-6-2-3-7-21)12-14-10-13-4-5-15(18)11-16(13)19-17(14)22/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,19,22)
• InChIKey: FSXBPQCCOBYVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5740631
• LogD (pH = 7.4): -0.2281773
• Log P: 1.9878122
• 摩尔折射率: 88.9143 cm^3
• 极化性: 32.858105 Å^3
• 极化表面积: 35.58 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: 2.83
• LOG S: -3.83
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5