4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 384906
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)cc(cc3)F)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-17-5-3-2-4-16(17)24-10-13(9-18(24)25)23-19-14-7-6-12(20)8-15(14)21-11-22-19/h2-8,11,13H,9-10H2,1H3,(H,21,22,23)
• InChIKey: FNKMZMJSZWLWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-[(7-fluoroquinazolin-4-yl)amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.967407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3466237
• LogD (pH = 7.4): 2.3785124
• Log P: 2.378935
• 摩尔折射率: 95.8658 cm^3
• 极化性: 36.788708 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4