7-fluoro-3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 474342
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2n(ccn2)CCC2N(CCC2)C)c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H21FN4O/c1-23-8-2-3-15(23)6-9-24-10-7-21-18(24)16-11-13-4-5-14(20)12-17(13)22-19(16)25/h4-5,7,10-12,15H,2-3,6,8-9H2,1H3,(H,22,25)
• InChIKey: FRKFOAPSECBAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.569276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9822211
• LogD (pH = 7.4): 0.19330072
• Log P: 2.434852
• 摩尔折射率: 97.3721 cm^3
• 极化性: 35.897953 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.93
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4